MMsINC Database Search


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

MMsINC code: MMs02101836

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)C(C)C

InChI:

InChI=1/C13H15NO/c1-9(2)14-12-7-5-4-6-11(12)10(3)8-13(14)15/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4762 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -3.09402	SlogP: 2.8449	Reactive groups: 0

Topological Properties
Globularity: 0.109595	Sterimol/B1: 2.76797	Sterimol/B2: 3.62393	Sterimol/B3: 3.62522
Sterimol/B4: 7.32987	Sterimol/L: 10.5895

Surface and Volume Properties
Accessible surface: 401.531	Positive charged surface: 242.928	Negative charged surface: 158.603	Volume: 211.5
Hydrophobic surface: 338.672	Hydrophilic surface: 62.859

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.