MMsINC Database Search


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

MMsINC code: MMs00069879

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7822 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.51581	SlogP: 2.95167	Reactive groups: 0

Topological Properties
Globularity: 0.129834	Sterimol/B1: 3.3875	Sterimol/B2: 3.65867	Sterimol/B3: 4.38605
Sterimol/B4: 8.91215	Sterimol/L: 13.5608

Surface and Volume Properties
Accessible surface: 520.562	Positive charged surface: 290.956	Negative charged surface: 224.065	Volume: 280.375
Hydrophobic surface: 400.934	Hydrophilic surface: 119.628

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.