MMsINC Database Search


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MMsINC code: MMs03413948

Type: Neutral
Formula: C₁₅H₂₂ClNO₂

SMILES:

Clc1ccccc1OCC1(COC1)CN(CC)CC

InChI:

InChI=1/C15H22ClNO2/c1-3-17(4-2)9-15(10-18-11-15)12-19-14-8-6-5-7-13(14)16/h5-8H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7754 kcal/mol

Physical Properties
Molecular Weight: 283.799 g/mol	logS: -2.96423	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.0893355	Sterimol/B1: 2.31727	Sterimol/B2: 3.02305	Sterimol/B3: 3.85866
Sterimol/B4: 7.80655	Sterimol/L: 14.5187

Surface and Volume Properties
Accessible surface: 507.329	Positive charged surface: 285.363	Negative charged surface: 178.551	Volume: 284.125
Hydrophobic surface: 416.351	Hydrophilic surface: 90.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03413949
PUBCHEM-ZINC05846498