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CHEMDIV-ZINC04004587

MMsINC code: MMs00922425

Type: Ionized
Formula: C₂₂H₂₈N₅O₄+

SMILES:

O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)c1ccccc1)C

InChI:

InChI=1/C22H27N5O4/c1-14-10-26(11-15(2)31-14)13-18-23-20-19(21(29)25(4)22(30)24(20)3)27(18)12-17(28)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3/p+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1656 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.497 g/mol	logS: -3.41236	SlogP: 1.1327	Reactive groups: 0

Topological Properties
Globularity: 0.171982	Sterimol/B1: 3.50357	Sterimol/B2: 5.2745	Sterimol/B3: 6.83699
Sterimol/B4: 7.99523	Sterimol/L: 15.9668

Surface and Volume Properties
Accessible surface: 691.588	Positive charged surface: 516.742	Negative charged surface: 174.846	Volume: 407.5
Hydrophobic surface: 549.877	Hydrophilic surface: 141.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00922424
CHEMDIV-ZINC04004587