MMsINC Database Search


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

MMsINC code: MMs03264662

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

OC(=O)C(N)Cc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C16H14N2O2/c17-13(16(19)20)9-12-10-5-1-3-7-14(10)18-15-8-4-2-6-11(12)15/h1-8,13H,9,17H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2126 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.54233	SlogP: 2.34237	Reactive groups: 0

Topological Properties
Globularity: 0.0635492	Sterimol/B1: 2.64613	Sterimol/B2: 3.45114	Sterimol/B3: 3.53776
Sterimol/B4: 8.60655	Sterimol/L: 12.2193

Surface and Volume Properties
Accessible surface: 465.616	Positive charged surface: 247.308	Negative charged surface: 211.137	Volume: 252.375
Hydrophobic surface: 312.568	Hydrophilic surface: 153.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.