MMsINC Database Search


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

MMsINC code: MMs03416514

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1c2nccc(c2ccc1)\C=C\C=1C=CN(CC=1)C

InChI:

InChI=1/C17H16N2O/c1-19-11-8-13(9-12-19)5-6-14-7-10-18-17-15(14)3-2-4-16(17)20/h2-11,20H,12H2,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4892 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.55246	SlogP: 3.3391	Reactive groups: 0

Topological Properties
Globularity: 0.0176501	Sterimol/B1: 2.53011	Sterimol/B2: 3.92682	Sterimol/B3: 3.94447
Sterimol/B4: 6.04782	Sterimol/L: 16.3721

Surface and Volume Properties
Accessible surface: 505.082	Positive charged surface: 333.088	Negative charged surface: 162.795	Volume: 270.625
Hydrophobic surface: 415.005	Hydrophilic surface: 90.077

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.