MMsINC Database Search


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

MMsINC code: MMs02698108

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(Cc1ccccc1)c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C17H15NO/c1-12-14-9-5-6-10-15(14)18-17(12)16(19)11-13-7-3-2-4-8-13/h2-10,18H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6891 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.12245	SlogP: 3.90169	Reactive groups: 0

Topological Properties
Globularity: 0.0560742	Sterimol/B1: 2.02359	Sterimol/B2: 3.61374	Sterimol/B3: 3.62558
Sterimol/B4: 6.8391	Sterimol/L: 16.0077

Surface and Volume Properties
Accessible surface: 494.041	Positive charged surface: 279.013	Negative charged surface: 209.626	Volume: 257.75
Hydrophobic surface: 453.797	Hydrophilic surface: 40.244

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.