MMsINC Database Search


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

MMsINC code: MMs02214193

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

OC(C)(c1ccncc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H14N2O/c1-15(18,12-6-8-16-9-7-12)14-10-11-4-2-3-5-13(11)17-14/h2-10,17-18H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6644 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.43569	SlogP: 3.1302	Reactive groups: 0

Topological Properties
Globularity: 0.185036	Sterimol/B1: 2.13389	Sterimol/B2: 3.5598	Sterimol/B3: 5.05772
Sterimol/B4: 6.28149	Sterimol/L: 12.967

Surface and Volume Properties
Accessible surface: 451.18	Positive charged surface: 279.314	Negative charged surface: 166.029	Volume: 235.75
Hydrophobic surface: 383.541	Hydrophilic surface: 67.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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.