MMsINC Database Search


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MMsINC code: MMs01070186

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

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

InChI:

InChI=1/C23H21ClN4O/c1-4-16-9-11-17(12-10-16)28-22-21(15(3)27-28)18(13-14(2)25-22)23(29)26-20-8-6-5-7-19(20)24/h5-13H,4H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.246 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.68459	SlogP: 5.50541	Reactive groups: 0

Topological Properties
Globularity: 0.0350656	Sterimol/B1: 2.79663	Sterimol/B2: 4.11159	Sterimol/B3: 5.23694
Sterimol/B4: 6.90852	Sterimol/L: 20.8292

Surface and Volume Properties
Accessible surface: 692.331	Positive charged surface: 383.866	Negative charged surface: 302.496	Volume: 383.75
Hydrophobic surface: 639.114	Hydrophilic surface: 53.217

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.