MMsINC Database Search


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MMsINC code: MMs02684410

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1ccc(cc1)CC(=O)N(CC)c1ccccc1C

InChI:

InChI=1/C17H18ClNO/c1-3-19(16-7-5-4-6-13(16)2)17(20)12-14-8-10-15(18)11-9-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2842 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.53232	SlogP: 4.24399	Reactive groups: 0

Topological Properties
Globularity: 0.190129	Sterimol/B1: 2.35468	Sterimol/B2: 3.00579	Sterimol/B3: 4.97908
Sterimol/B4: 7.32094	Sterimol/L: 15.1226

Surface and Volume Properties
Accessible surface: 520.122	Positive charged surface: 272.798	Negative charged surface: 247.324	Volume: 286.125
Hydrophobic surface: 483.777	Hydrophilic surface: 36.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.