MMsINC Database Search


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MMsINC code: MMs01070233

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccccc1NC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C22H19ClN4O/c1-13-8-10-16(11-9-13)27-21-20(15(3)26-27)17(12-14(2)24-21)22(28)25-19-7-5-4-6-18(19)23/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)=126.245 kcal/mol

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

Topological Properties
Globularity: 0.0385038	Sterimol/B1: 3.59729	Sterimol/B2: 4.47173	Sterimol/B3: 4.59355
Sterimol/B4: 6.43041	Sterimol/L: 19.5886

Surface and Volume Properties
Accessible surface: 663.666	Positive charged surface: 356.331	Negative charged surface: 301.654	Volume: 367.75
Hydrophobic surface: 632.522	Hydrophilic surface: 31.144

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.