MMsINC Database Search


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MMsINC code: MMs00928786

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1ccc(cc1)-c1n(-c2ccc(cc2C)C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C21H20ClNO2/c1-14-3-10-19(15(2)13-14)23-18(9-12-21(24)25)8-11-20(23)16-4-6-17(22)7-5-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4083 kcal/mol

Physical Properties
Molecular Weight: 352.841 g/mol	logS: -5.63599	SlogP: 4.09701	Reactive groups: 0

Topological Properties
Globularity: 0.190177	Sterimol/B1: 1.969	Sterimol/B2: 3.98066	Sterimol/B3: 4.65018
Sterimol/B4: 10.247	Sterimol/L: 16.0403

Surface and Volume Properties
Accessible surface: 597.073	Positive charged surface: 303.295	Negative charged surface: 293.778	Volume: 343.625
Hydrophobic surface: 498.802	Hydrophilic surface: 98.271

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

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Parent related molecule:

MMs00928785
CHEMDIV-ZINC04140616