MMsINC Database Search


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MMsINC code: MMs03120158

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCCc2ncccc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H19ClN4O/c24-18-9-11-20(12-10-18)28-22(16-21(27-28)17-6-2-1-3-7-17)23(29)26-15-13-19-8-4-5-14-25-19/h1-12,14,16H,13,15H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3361 kcal/mol

Physical Properties
Molecular Weight: 402.885 g/mol	logS: -5.69146	SlogP: 4.56017	Reactive groups: 0

Topological Properties
Globularity: 0.0280303	Sterimol/B1: 2.87444	Sterimol/B2: 2.94101	Sterimol/B3: 3.25335
Sterimol/B4: 12.7083	Sterimol/L: 19.1468

Surface and Volume Properties
Accessible surface: 703.933	Positive charged surface: 381.415	Negative charged surface: 322.519	Volume: 381.125
Hydrophobic surface: 645.78	Hydrophilic surface: 58.153

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.