MMsINC Database Search


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

MMsINC code: MMs00598826

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=Cc1c2c(n(c1)Cc1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6854 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.81672	SlogP: 4.07692	Reactive groups: 1

Topological Properties
Globularity: 0.125805	Sterimol/B1: 2.48455	Sterimol/B2: 3.46158	Sterimol/B3: 4.50875
Sterimol/B4: 6.85273	Sterimol/L: 12.1163

Surface and Volume Properties
Accessible surface: 478.583	Positive charged surface: 266.812	Negative charged surface: 205.882	Volume: 259.875
Hydrophobic surface: 395.824	Hydrophilic surface: 82.759

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.