MMsINC Database Search


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

MMsINC code: MMs02807939

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1ncccc1)CC(C)c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-13(14-7-3-2-4-8-14)11-16(19)18-12-15-9-5-6-10-17-15/h2-10,13H,11-12H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1691 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.6523	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.0826498	Sterimol/B1: 2.11616	Sterimol/B2: 2.70231	Sterimol/B3: 4.71462
Sterimol/B4: 5.59369	Sterimol/L: 16.5559

Surface and Volume Properties
Accessible surface: 528.845	Positive charged surface: 340.571	Negative charged surface: 188.273	Volume: 265.875
Hydrophobic surface: 453.035	Hydrophilic surface: 75.81

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.