MMsINC Database Search


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

MMsINC code: MMs03780657

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

o1c2cc(ccc2nc1-c1ccc(cc1C)C)C

InChI:

InChI=1/C16H15NO/c1-10-4-6-13(12(3)8-10)16-17-14-7-5-11(2)9-15(14)18-16/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2954 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -6.12231	SlogP: 4.42006	Reactive groups: 0

Topological Properties
Globularity: 0.0312135	Sterimol/B1: 2.74147	Sterimol/B2: 3.14048	Sterimol/B3: 3.9156
Sterimol/B4: 4.40168	Sterimol/L: 15.7501

Surface and Volume Properties
Accessible surface: 481.46	Positive charged surface: 288.166	Negative charged surface: 193.294	Volume: 242.25
Hydrophobic surface: 449.156	Hydrophilic surface: 32.304

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.