MMsINC Database Search


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

MMsINC code: MMs01743752

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7457 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.69098	SlogP: 3.98337	Reactive groups: 0

Topological Properties
Globularity: 0.0938083	Sterimol/B1: 3.05382	Sterimol/B2: 3.40273	Sterimol/B3: 4.37364
Sterimol/B4: 5.45503	Sterimol/L: 15.1355

Surface and Volume Properties
Accessible surface: 502.458	Positive charged surface: 278.235	Negative charged surface: 218.524	Volume: 257.5
Hydrophobic surface: 423.19	Hydrophilic surface: 79.268

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.