MMsINC Database Search


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

MMsINC code: MMs01226611

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(c1ccc(cc1)C)c1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C18H16N2O2/c1-12-7-9-14(10-8-12)22-17-11-13(2)19-18(20-17)15-5-3-4-6-16(15)21/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7371 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.49273	SlogP: 4.25834	Reactive groups: 0

Topological Properties
Globularity: 0.0773137	Sterimol/B1: 2.52657	Sterimol/B2: 4.39249	Sterimol/B3: 4.79459
Sterimol/B4: 7.44527	Sterimol/L: 14.2329

Surface and Volume Properties
Accessible surface: 536.869	Positive charged surface: 325.019	Negative charged surface: 207.309	Volume: 288.25
Hydrophobic surface: 489.885	Hydrophilic surface: 46.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.