MMsINC Database Search


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

MMsINC code: MMs03769015

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)\C=C/1\NC(=NC\1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O2/c1-3-23-16-10-6-14(7-11-16)12-17-19(22)21-18(20-17)15-8-4-13(2)5-9-15/h4-12H,3H2,1-2H3,(H,20,21,22)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.71 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.35271	SlogP: 3.31122	Reactive groups: 0

Topological Properties
Globularity: 0.0131793	Sterimol/B1: 2.52376	Sterimol/B2: 2.73775	Sterimol/B3: 2.80745
Sterimol/B4: 6.15396	Sterimol/L: 19.8608

Surface and Volume Properties
Accessible surface: 581.263	Positive charged surface: 357.236	Negative charged surface: 224.027	Volume: 306.125
Hydrophobic surface: 479.688	Hydrophilic surface: 101.575

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.