MMsINC Database Search


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

MMsINC code: MMs00630447

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

Oc1ccc(NCc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C17H15NO/c19-16-10-8-15(9-11-16)18-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11,18-19H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1268 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.46517	SlogP: 4.4239	Reactive groups: 0

Topological Properties
Globularity: 0.0760621	Sterimol/B1: 2.67373	Sterimol/B2: 3.41807	Sterimol/B3: 3.89617
Sterimol/B4: 7.18556	Sterimol/L: 15.0827

Surface and Volume Properties
Accessible surface: 493.72	Positive charged surface: 273.423	Negative charged surface: 210.642	Volume: 254.25
Hydrophobic surface: 426.662	Hydrophilic surface: 67.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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.