MMsINC Database Search


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

MMsINC code: MMs00645235

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1cccnc1)CC(C)c1ccccc1

InChI:

InChI=1/C15H16N2O/c1-12(13-6-3-2-4-7-13)10-15(18)17-14-8-5-9-16-11-14/h2-9,11-12H,10H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6707 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.55534	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.0609764	Sterimol/B1: 1.969	Sterimol/B2: 2.96842	Sterimol/B3: 4.65608
Sterimol/B4: 4.82558	Sterimol/L: 16.4288

Surface and Volume Properties
Accessible surface: 487.501	Positive charged surface: 325.838	Negative charged surface: 161.662	Volume: 247.25
Hydrophobic surface: 419.053	Hydrophilic surface: 68.448

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.