MMsINC Database Search


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

MMsINC code: MMs03243777

Type: Neutral
Formula: C₂₀H₁₅NO

SMILES:

Oc1ccccc1-c1nc2c(c3c(cc2)cccc3)c(c1)C

InChI:

InChI=1/C20H15NO/c1-13-12-18(16-8-4-5-9-19(16)22)21-17-11-10-14-6-2-3-7-15(14)20(13)17/h2-12,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.963 kcal/mol

Physical Properties
Molecular Weight: 285.346 g/mol	logS: -6.35845	SlogP: 5.06902	Reactive groups: 0

Topological Properties
Globularity: 0.0171478	Sterimol/B1: 2.06605	Sterimol/B2: 2.1311	Sterimol/B3: 3.23709
Sterimol/B4: 7.44692	Sterimol/L: 16.3254

Surface and Volume Properties
Accessible surface: 508.823	Positive charged surface: 275.769	Negative charged surface: 214.121	Volume: 285.5
Hydrophobic surface: 455.154	Hydrophilic surface: 53.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.