MMsINC Database Search


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

MMsINC code: MMs02362184

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(Nc1cccc(C)c1C)\C=C\C

InChI:

InChI=1/C12H15NO/c1-4-6-12(14)13-11-8-5-7-9(2)10(11)3/h4-8H,1-3H3,(H,13,14)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9212 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -3.04799	SlogP: 2.81804	Reactive groups: 0

Topological Properties
Globularity: 0.0203531	Sterimol/B1: 2.54444	Sterimol/B2: 2.67236	Sterimol/B3: 3.66948
Sterimol/B4: 5.12599	Sterimol/L: 14.3539

Surface and Volume Properties
Accessible surface: 434.061	Positive charged surface: 258.234	Negative charged surface: 175.827	Volume: 204.25
Hydrophobic surface: 380.306	Hydrophilic surface: 53.755

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.