MMsINC Database Search


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MMsINC code: MMs02106884

Type: Neutral
Formula: C₂₄H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CNC(=O)c1cnc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H18ClN3O/c25-20-13-11-17(12-14-20)15-27-24(29)21-16-26-23(19-9-5-2-6-10-19)28-22(21)18-7-3-1-4-8-18/h1-14,16H,15H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2474 kcal/mol

Physical Properties
Molecular Weight: 399.881 g/mol	logS: -8.0169	SlogP: 5.6604	Reactive groups: 0

Topological Properties
Globularity: 0.0487785	Sterimol/B1: 2.56383	Sterimol/B2: 3.5743	Sterimol/B3: 3.77759
Sterimol/B4: 11.4697	Sterimol/L: 18.7639

Surface and Volume Properties
Accessible surface: 688.167	Positive charged surface: 369.369	Negative charged surface: 311.103	Volume: 380.75
Hydrophobic surface: 636.974	Hydrophilic surface: 51.193

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.