MMsINC Database Search


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MMsINC code: MMs01066541

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C18H16ClN3O/c1-22(12-13-5-3-2-4-6-13)18(23)17-11-16(20-21-17)14-7-9-15(19)10-8-14/h2-11H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.899 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -4.91135	SlogP: 4.2687	Reactive groups: 0

Topological Properties
Globularity: 0.0532262	Sterimol/B1: 2.2831	Sterimol/B2: 3.65141	Sterimol/B3: 3.80167
Sterimol/B4: 7.00717	Sterimol/L: 18.0162

Surface and Volume Properties
Accessible surface: 565.65	Positive charged surface: 293.373	Negative charged surface: 272.277	Volume: 307.625
Hydrophobic surface: 485.972	Hydrophilic surface: 79.678

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.