MMsINC Database Search


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

MMsINC code: MMs03067163

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)CC)c(C)c(cc2)C

InChI:

InChI=1/C20H21NO2/c1-4-14-6-8-15(9-7-14)20-17(11-18(22)23)16-10-5-12(2)13(3)19(16)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1984 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -5.98481	SlogP: 3.30648	Reactive groups: 0

Topological Properties
Globularity: 0.0436533	Sterimol/B1: 2.56362	Sterimol/B2: 3.31953	Sterimol/B3: 3.98416
Sterimol/B4: 7.59588	Sterimol/L: 17.0011

Surface and Volume Properties
Accessible surface: 565.123	Positive charged surface: 321.56	Negative charged surface: 238.395	Volume: 314.5
Hydrophobic surface: 455.938	Hydrophilic surface: 109.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03067162
PUBCHEM-ZINC03742177