MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00863286

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1ccc(cc1)-c1n(CCc2ccccc2)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C21H20ClNO2/c22-18-8-6-17(7-9-18)20-12-10-19(11-13-21(24)25)23(20)15-14-16-4-2-1-3-5-16/h1-10,12H,11,13-15H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7802 kcal/mol

Physical Properties
Molecular Weight: 352.841 g/mol	logS: -5.00711	SlogP: 4.00004	Reactive groups: 0

Topological Properties
Globularity: 0.112688	Sterimol/B1: 2.43809	Sterimol/B2: 3.49619	Sterimol/B3: 3.86883
Sterimol/B4: 10.4223	Sterimol/L: 14.7071

Surface and Volume Properties
Accessible surface: 592.762	Positive charged surface: 289.45	Negative charged surface: 303.312	Volume: 344.625
Hydrophobic surface: 504.973	Hydrophilic surface: 87.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00863285
CHEMDIV-ZINC01147821