MMsINC Database Search


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

MMsINC code: MMs03240873

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O1C2C(CC1)CN(c1c2cccc1)C

InChI:

InChI=1/C12H15NO/c1-13-8-9-6-7-14-12(9)10-4-2-3-5-11(10)13/h2-5,9,12H,6-8H2,1H3/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5321 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.00427	SlogP: 2.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0824625	Sterimol/B1: 2.47672	Sterimol/B2: 2.63261	Sterimol/B3: 3.32919
Sterimol/B4: 7.22326	Sterimol/L: 11.1313

Surface and Volume Properties
Accessible surface: 385.38	Positive charged surface: 295.518	Negative charged surface: 89.8615	Volume: 195.25
Hydrophobic surface: 366.15	Hydrophilic surface: 19.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.