MMsINC Database Search


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

MMsINC code: MMs02147197

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NC(=C(C)C)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5366 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.13405	SlogP: 2.5736	Reactive groups: 0

Topological Properties
Globularity: 0.174837	Sterimol/B1: 2.66337	Sterimol/B2: 3.33199	Sterimol/B3: 3.51695
Sterimol/B4: 7.0722	Sterimol/L: 11.2405

Surface and Volume Properties
Accessible surface: 419.322	Positive charged surface: 261.046	Negative charged surface: 158.276	Volume: 207
Hydrophobic surface: 377.938	Hydrophilic surface: 41.384

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.