MMsINC Database Search


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

MMsINC code: MMs02672669

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C1N(N(C(=O)C1CC=C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-2-9-16-17(21)19(14-10-5-3-6-11-14)20(18(16)22)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1892 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.39371	SlogP: 3.1737	Reactive groups: 0

Topological Properties
Globularity: 0.112492	Sterimol/B1: 2.99525	Sterimol/B2: 3.89571	Sterimol/B3: 5.44692
Sterimol/B4: 5.59266	Sterimol/L: 13.898

Surface and Volume Properties
Accessible surface: 515.914	Positive charged surface: 292.424	Negative charged surface: 223.49	Volume: 289
Hydrophobic surface: 416.663	Hydrophilic surface: 99.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02672670
PUBCHEM-ZINC00394160