MMsINC Database Search


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MMsINC code: MMs00081046

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1cc2CN(COc2cc1)C1CCCCC1

InChI:

InChI=1/C14H18ClNO/c15-12-6-7-14-11(8-12)9-16(10-17-14)13-4-2-1-3-5-13/h6-8,13H,1-5,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.596 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -3.36648	SlogP: 4.091	Reactive groups: 0

Topological Properties
Globularity: 0.0480706	Sterimol/B1: 2.69148	Sterimol/B2: 3.3148	Sterimol/B3: 3.62324
Sterimol/B4: 4.59877	Sterimol/L: 14.5874

Surface and Volume Properties
Accessible surface: 462.052	Positive charged surface: 292.298	Negative charged surface: 169.754	Volume: 242.625
Hydrophobic surface: 434.372	Hydrophilic surface: 27.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.