MMsINC Database Search


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MMsINC code: MMs01014110

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])CCCc1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C20H21NO2/c1-15-7-2-3-8-16(15)13-21-14-17(9-6-12-20(22)23)18-10-4-5-11-19(18)21/h2-5,7-8,10-11,14H,6,9,12-13H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8102 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -4.18562	SlogP: 3.33699	Reactive groups: 0

Topological Properties
Globularity: 0.0930153	Sterimol/B1: 2.34386	Sterimol/B2: 2.59315	Sterimol/B3: 4.667
Sterimol/B4: 8.82764	Sterimol/L: 15.947

Surface and Volume Properties
Accessible surface: 565.267	Positive charged surface: 318.27	Negative charged surface: 242.665	Volume: 316.875
Hydrophobic surface: 453.793	Hydrophilic surface: 111.474

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:

MMs01014109
CHEMDIV-ZINC06751205