MMsINC Database Search


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

MMsINC code: MMs00598971

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

o1c2cc(C)c(cc2nc1-c1ccc(N)cc1O)C

InChI:

InChI=1/C15H14N2O2/c1-8-5-12-14(6-9(8)2)19-15(17-12)11-4-3-10(16)7-13(11)18/h3-7,18H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3502 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -5.00732	SlogP: 3.39944	Reactive groups: 0

Topological Properties
Globularity: 0.00684428	Sterimol/B1: 2.17445	Sterimol/B2: 2.51609	Sterimol/B3: 2.62873
Sterimol/B4: 5.43841	Sterimol/L: 15.6052

Surface and Volume Properties
Accessible surface: 488.242	Positive charged surface: 306.945	Negative charged surface: 181.297	Volume: 241.5
Hydrophobic surface: 352.265	Hydrophilic surface: 135.977

Pharmacophoric Properties
Hydrogen bond donors: 2	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.