MMsINC Database Search


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

MMsINC code: MMs02330385

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C1N(c2c(ccc(c2)C)C(C)=C1C)C

InChI:

InChI=1/C13H15NO/c1-8-5-6-11-9(2)10(3)13(15)14(4)12(11)7-8/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0915 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.93047	SlogP: 2.76482	Reactive groups: 0

Topological Properties
Globularity: 0.0295097	Sterimol/B1: 2.5122	Sterimol/B2: 2.51423	Sterimol/B3: 4.00898
Sterimol/B4: 5.6231	Sterimol/L: 11.8898

Surface and Volume Properties
Accessible surface: 411.103	Positive charged surface: 268.744	Negative charged surface: 142.359	Volume: 211.625
Hydrophobic surface: 376.964	Hydrophilic surface: 34.139

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.