MMsINC Database Search


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

MMsINC code: MMs00321623

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C1N(N=C(C1)c1ccc(O)cc1)C(=O)C

InChI:

InChI=1/C19H20N2O4/c1-12(22)21-17(14-6-9-18(24-2)19(10-14)25-3)11-16(20-21)13-4-7-15(23)8-5-13/h4-10,17,23H,11H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.305 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.50789	SlogP: 3.2025	Reactive groups: 0

Topological Properties
Globularity: 0.193138	Sterimol/B1: 2.20812	Sterimol/B2: 3.8255	Sterimol/B3: 5.64999
Sterimol/B4: 8.80706	Sterimol/L: 16.147

Surface and Volume Properties
Accessible surface: 608.751	Positive charged surface: 426.163	Negative charged surface: 182.587	Volume: 325.625
Hydrophobic surface: 497.389	Hydrophilic surface: 111.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.