MMsINC Database Search


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

MMsINC code: MMs02626200

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2\C=C\2/c3c(NC/2=O)cccc3)cc1

InChI:

InChI=1/C18H14N2O2/c1-22-12-6-7-16-14(9-12)11(10-19-16)8-15-13-4-2-3-5-17(13)20-18(15)21/h2-10,19H,1H3,(H,20,21)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7516 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.33296	SlogP: 3.6692	Reactive groups: 0

Topological Properties
Globularity: 0.0741275	Sterimol/B1: 2.15236	Sterimol/B2: 4.56007	Sterimol/B3: 4.82412
Sterimol/B4: 5.2807	Sterimol/L: 15.3701

Surface and Volume Properties
Accessible surface: 515.227	Positive charged surface: 313.762	Negative charged surface: 197.442	Volume: 274.75
Hydrophobic surface: 386.13	Hydrophilic surface: 129.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.