MMsINC Database Search


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MMsINC code: MMs02313164

Type: Ionized
Formula: C₁₇H₂₁ClNO+

SMILES:

Clc1cc(Cc2ccccc2)c(OCC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8344 kcal/mol

Physical Properties
Molecular Weight: 290.814 g/mol	logS: -3.84598	SlogP: 2.45407	Reactive groups: 0

Topological Properties
Globularity: 0.164493	Sterimol/B1: 2.44122	Sterimol/B2: 4.49052	Sterimol/B3: 5.28081
Sterimol/B4: 6.94616	Sterimol/L: 13.27

Surface and Volume Properties
Accessible surface: 558.23	Positive charged surface: 360.687	Negative charged surface: 197.543	Volume: 301
Hydrophobic surface: 512.837	Hydrophilic surface: 45.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02313163
NCID-ZINC01678375