MMsINC Database Search


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MMsINC code: MMs02684358

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1ccc(cc1)CC(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C17H18ClNO/c1-2-19(13-15-6-4-3-5-7-15)17(20)12-14-8-10-16(18)11-9-14/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4257 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.31589	SlogP: 4.19757	Reactive groups: 0

Topological Properties
Globularity: 0.0939497	Sterimol/B1: 2.2519	Sterimol/B2: 3.05819	Sterimol/B3: 3.82308
Sterimol/B4: 8.75952	Sterimol/L: 15.3785

Surface and Volume Properties
Accessible surface: 533.593	Positive charged surface: 289.061	Negative charged surface: 244.532	Volume: 288.25
Hydrophobic surface: 488.93	Hydrophilic surface: 44.663

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.