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CHEMDIV-ZINC04917583

MMsINC code: MMs00966682

Type: Ionized
Formula: C₂₃H₂₃N₆O₂-

SMILES:

O=C([O-])CCC=1C(=Nc2n(nc3nc(nc(c23)-c2ccccc2)N2CCCC2)C=1C)C

InChI:

InChI=1/C23H24N6O2/c1-14-17(10-11-18(30)31)15(2)29-22(24-14)19-20(16-8-4-3-5-9-16)25-23(26-21(19)27-29)28-12-6-7-13-28/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,30,31)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5565 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.477 g/mol	logS: -6.23723	SlogP: 2.9606	Reactive groups: 0

Topological Properties
Globularity: 0.043848	Sterimol/B1: 3.06759	Sterimol/B2: 4.19848	Sterimol/B3: 5.84412
Sterimol/B4: 7.06079	Sterimol/L: 18.5578

Surface and Volume Properties
Accessible surface: 681.735	Positive charged surface: 428.487	Negative charged surface: 246.871	Volume: 397.5
Hydrophobic surface: 513.631	Hydrophilic surface: 168.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00966681
CHEMDIV-ZINC04917583