MMsINC Database Search


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MMsINC code: MMs02055359

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(N2CC(NC(=O)Cc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C18H17ClN2O2/c19-14-6-8-16(9-7-14)21-12-15(11-18(21)23)20-17(22)10-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5523 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.24797	SlogP: 2.80417	Reactive groups: 0

Topological Properties
Globularity: 0.0311906	Sterimol/B1: 2.35118	Sterimol/B2: 4.19493	Sterimol/B3: 4.22126
Sterimol/B4: 4.39524	Sterimol/L: 19.8134

Surface and Volume Properties
Accessible surface: 581.81	Positive charged surface: 315.621	Negative charged surface: 266.189	Volume: 308.25
Hydrophobic surface: 508.664	Hydrophilic surface: 73.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.