MMsINC Database Search


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

MMsINC code: MMs02246903

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C(N1CCCc2c1cccc2)\C=C\C

InChI:

InChI=1/C13H15NO/c1-2-6-13(15)14-10-5-8-11-7-3-4-9-12(11)14/h2-4,6-7,9H,5,8,10H2,1H3/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8183 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.69325	SlogP: 2.54187	Reactive groups: 0

Topological Properties
Globularity: 0.0330446	Sterimol/B1: 2.8168	Sterimol/B2: 3.14261	Sterimol/B3: 4.64973
Sterimol/B4: 5.11912	Sterimol/L: 13.3915

Surface and Volume Properties
Accessible surface: 422.917	Positive charged surface: 273.179	Negative charged surface: 149.738	Volume: 210
Hydrophobic surface: 380.135	Hydrophilic surface: 42.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.