MMsINC Database Search


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MMsINC code: MMs01014112

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])CCCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.04 kcal/mol

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

Topological Properties
Globularity: 0.0873003	Sterimol/B1: 2.5112	Sterimol/B2: 3.39069	Sterimol/B3: 5.19568
Sterimol/B4: 7.5158	Sterimol/L: 16.8764

Surface and Volume Properties
Accessible surface: 586.449	Positive charged surface: 339.266	Negative charged surface: 242.257	Volume: 314.875
Hydrophobic surface: 473.448	Hydrophilic surface: 113.001

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:

MMs01014111
CHEMDIV-ZINC06751206