MMsINC Database Search


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MMsINC code: MMs00427777

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)C1CC(=O)N(C1)c1cccc(C)c1C

InChI:

InChI=1/C18H18ClN3O2/c1-11-4-3-5-15(12(11)2)22-10-13(8-17(22)23)18(24)21-16-7-6-14(19)9-20-16/h3-7,9,13H,8,10H2,1-2H3,(H,20,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1246 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -3.68645	SlogP: 3.34344	Reactive groups: 0

Topological Properties
Globularity: 0.0510063	Sterimol/B1: 2.4485	Sterimol/B2: 3.55648	Sterimol/B3: 3.63707
Sterimol/B4: 5.98826	Sterimol/L: 18.2064

Surface and Volume Properties
Accessible surface: 593.569	Positive charged surface: 331.822	Negative charged surface: 261.747	Volume: 318.5
Hydrophobic surface: 507.574	Hydrophilic surface: 85.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.