MMsINC Database Search


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MMsINC code: MMs01070236

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccccc1CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C23H21ClN4O/c1-14-8-10-18(11-9-14)28-22-21(16(3)27-28)19(12-15(2)26-22)23(29)25-13-17-6-4-5-7-20(17)24/h4-12H,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.843 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.11341	SlogP: 5.19556	Reactive groups: 0

Topological Properties
Globularity: 0.0505341	Sterimol/B1: 3.89296	Sterimol/B2: 4.20879	Sterimol/B3: 5.08041
Sterimol/B4: 6.02974	Sterimol/L: 20.1401

Surface and Volume Properties
Accessible surface: 690.024	Positive charged surface: 383.065	Negative charged surface: 301.261	Volume: 387.125
Hydrophobic surface: 646.917	Hydrophilic surface: 43.107

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.