MMsINC Database Search


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

MMsINC code: MMs01014281

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1ccc(-n2c3CCCCCc3cc2C)cc1

InChI:

InChI=1/C17H19NO2/c1-12-11-14-5-3-2-4-6-16(14)18(12)15-9-7-13(8-10-15)17(19)20/h7-11H,2-6H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6105 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -3.69324	SlogP: 2.41806	Reactive groups: 0

Topological Properties
Globularity: 0.067541	Sterimol/B1: 2.31549	Sterimol/B2: 2.44177	Sterimol/B3: 3.91669
Sterimol/B4: 7.81967	Sterimol/L: 14.7485

Surface and Volume Properties
Accessible surface: 492.06	Positive charged surface: 306.296	Negative charged surface: 185.764	Volume: 271.5
Hydrophobic surface: 395.332	Hydrophilic surface: 96.728

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:

MMs01014280
CHEMDIV-ZINC06751329