MMsINC Database Search


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MMsINC code: MMs00500799

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(NC(=O)C2CC(=O)N(C2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H17ClN2O2/c19-15-6-8-16(9-7-15)20-18(23)14-10-17(22)21(12-14)11-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7534 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -3.94298	SlogP: 3.5936	Reactive groups: 0

Topological Properties
Globularity: 0.0940288	Sterimol/B1: 2.61492	Sterimol/B2: 3.03187	Sterimol/B3: 4.86928
Sterimol/B4: 6.74735	Sterimol/L: 16.5696

Surface and Volume Properties
Accessible surface: 575.295	Positive charged surface: 311.789	Negative charged surface: 263.506	Volume: 307.75
Hydrophobic surface: 495.895	Hydrophilic surface: 79.4

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.