MMsINC Database Search


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

MMsINC code: MMs00594548

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1cccnc1

InChI:

InChI=1/C15H16N2O/c1-11(2)12-5-7-14(8-6-12)17-15(18)13-4-3-9-16-10-13/h3-11H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5707 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.60109	SlogP: 3.4573	Reactive groups: 0

Topological Properties
Globularity: 0.0380345	Sterimol/B1: 2.49939	Sterimol/B2: 3.1444	Sterimol/B3: 4.1567
Sterimol/B4: 4.34115	Sterimol/L: 16.3507

Surface and Volume Properties
Accessible surface: 486.824	Positive charged surface: 320.659	Negative charged surface: 166.165	Volume: 247.625
Hydrophobic surface: 391.13	Hydrophilic surface: 95.694

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.