MMsINC Database Search


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

MMsINC code: MMs02197335

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)C1CCCCC1

InChI:

InChI=1/C16H18N2O/c19-16(12-6-2-1-3-7-12)18-14-10-13-8-4-5-9-15(13)17-11-14/h4-5,8-12H,1-3,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4901 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.03003	SlogP: 3.7536	Reactive groups: 0

Topological Properties
Globularity: 0.0501493	Sterimol/B1: 2.4283	Sterimol/B2: 3.21091	Sterimol/B3: 3.93036
Sterimol/B4: 6.20051	Sterimol/L: 16.1117

Surface and Volume Properties
Accessible surface: 490.077	Positive charged surface: 340.28	Negative charged surface: 144.779	Volume: 256.5
Hydrophobic surface: 436.319	Hydrophilic surface: 53.758

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.