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MMsINC code: MMs02313163

Type: Neutral
Formula: C₁₇H₂₀ClNO

SMILES:

Clc1cc(Cc2ccccc2)c(OCCN(C)C)cc1

InChI:

InChI=1/C17H20ClNO/c1-19(2)10-11-20-17-9-8-16(18)13-15(17)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4331 kcal/mol

Physical Properties
Molecular Weight: 289.806 g/mol	logS: -3.87037	SlogP: 3.87117	Reactive groups: 0

Topological Properties
Globularity: 0.130961	Sterimol/B1: 3.15115	Sterimol/B2: 4.20387	Sterimol/B3: 5.77777
Sterimol/B4: 6.19679	Sterimol/L: 13.2965

Surface and Volume Properties
Accessible surface: 544.697	Positive charged surface: 351.934	Negative charged surface: 192.763	Volume: 296.625
Hydrophobic surface: 544.009	Hydrophilic surface: 0.68799999999999

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

MMs02313164
NCID-ZINC01678375