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CHEMBRIDGE-ZINC04809860

MMsINC code: MMs00788425

Type: Neutral
Formula: C₂₃H₂₅N₅O₃

SMILES:

OC1=C(C(=O)c2n3c(nc2C)C(=CC=C3)C)C(N(CCN(C)C)C1=O)c1cccnc1

InChI:

InChI=1/C23H25N5O3/c1-14-7-6-10-27-18(15(2)25-22(14)27)20(29)17-19(16-8-5-9-24-13-16)28(12-11-26(3)4)23(31)21(17)30/h5-10,13,19,30H,11-12H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.591 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.485 g/mol	logS: -2.21645	SlogP: 2.70952	Reactive groups: 1

Topological Properties
Globularity: 0.0811917	Sterimol/B1: 2.68018	Sterimol/B2: 3.58193	Sterimol/B3: 5.58877
Sterimol/B4: 7.04595	Sterimol/L: 18.6793

Surface and Volume Properties
Accessible surface: 670.8	Positive charged surface: 461.554	Negative charged surface: 209.246	Volume: 400
Hydrophobic surface: 550.506	Hydrophilic surface: 120.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00788430 CHEMBRIDGE-ZINC04809860	MMs00788432 CHEMBRIDGE-ZINC04809860	MMs00788427 CHEMBRIDGE-ZINC04809860
MMs00788428 CHEMBRIDGE-ZINC04809860	MMs00788431 CHEMBRIDGE-ZINC04809860	MMs00788426 CHEMBRIDGE-ZINC04809860
MMs00788429 CHEMBRIDGE-ZINC04809860