MMsINC Database Search


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

MMsINC code: MMs00831552

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)c1cc(Nc2cc(nc3c2cccc3C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5282 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.037	SlogP: 4.29344	Reactive groups: 0

Topological Properties
Globularity: 0.0567295	Sterimol/B1: 3.48725	Sterimol/B2: 3.54821	Sterimol/B3: 4.18175
Sterimol/B4: 5.90685	Sterimol/L: 14.7682

Surface and Volume Properties
Accessible surface: 522.108	Positive charged surface: 305.4	Negative charged surface: 211.807	Volume: 283.75
Hydrophobic surface: 411.256	Hydrophilic surface: 110.852

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00831553
CHEMDIV-ZINC00085181