MMsINC Database Search


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MMsINC code: MMs00508551

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C20H16ClN3O2/c21-16-9-7-15(8-10-16)19(25)24-18-6-2-1-5-17(18)20(26)23-13-14-4-3-11-22-12-14/h1-12H,13H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0474 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -4.74505	SlogP: 4.1837	Reactive groups: 0

Topological Properties
Globularity: 0.0445509	Sterimol/B1: 2.70238	Sterimol/B2: 3.62545	Sterimol/B3: 3.7923
Sterimol/B4: 10.0298	Sterimol/L: 18.2371

Surface and Volume Properties
Accessible surface: 633.297	Positive charged surface: 345.548	Negative charged surface: 287.749	Volume: 335.5
Hydrophobic surface: 551.411	Hydrophilic surface: 81.886

Pharmacophoric Properties
Hydrogen bond donors: 2	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.