MMsINC Database Search


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

MMsINC code: MMs03006969

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(Nc1ccccc1CC)\C=C\C

InChI:

InChI=1/C12H15NO/c1-3-7-12(14)13-11-9-6-5-8-10(11)4-2/h3,5-9H,4H2,1-2H3,(H,13,14)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1798 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -3.08929	SlogP: 2.76357	Reactive groups: 0

Topological Properties
Globularity: 0.042415	Sterimol/B1: 2.20342	Sterimol/B2: 2.54282	Sterimol/B3: 3.47653
Sterimol/B4: 7.51582	Sterimol/L: 13.3003

Surface and Volume Properties
Accessible surface: 433.672	Positive charged surface: 261.983	Negative charged surface: 171.69	Volume: 205.5
Hydrophobic surface: 362.2	Hydrophilic surface: 71.472

Pharmacophoric Properties
Hydrogen bond donors: 1	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.