MMsINC Database Search


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MMsINC code: MMs01070235

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H19ClN4O/c1-13-4-10-18(11-5-13)27-21-20(15(3)26-27)19(12-14(2)24-21)22(28)25-17-8-6-16(23)7-9-17/h4-12H,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.053 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -7.16937	SlogP: 5.25146	Reactive groups: 0

Topological Properties
Globularity: 0.0361362	Sterimol/B1: 3.46495	Sterimol/B2: 3.6068	Sterimol/B3: 4.54717
Sterimol/B4: 6.48423	Sterimol/L: 20.7569

Surface and Volume Properties
Accessible surface: 667.478	Positive charged surface: 359.277	Negative charged surface: 302.252	Volume: 367.25
Hydrophobic surface: 629.293	Hydrophilic surface: 38.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules: no related molecules available.