MMsINC Database Search


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

MMsINC code: MMs00106080

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C1CC(Nc2c1c1c(cc2)cccc1)c1cccnc1

InChI:

InChI=1/C18H14N2O/c21-17-10-16(13-5-3-9-19-11-13)20-15-8-7-12-4-1-2-6-14(12)18(15)17/h1-9,11,16,20H,10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.295 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -3.90465	SlogP: 4.0699	Reactive groups: 0

Topological Properties
Globularity: 0.280877	Sterimol/B1: 3.79975	Sterimol/B2: 4.4588	Sterimol/B3: 5.05067
Sterimol/B4: 5.0777	Sterimol/L: 12.9606

Surface and Volume Properties
Accessible surface: 472.914	Positive charged surface: 295.051	Negative charged surface: 169.847	Volume: 263.125
Hydrophobic surface: 406.16	Hydrophilic surface: 66.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.