MMsINC Database Search


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

MMsINC code: MMs01922903

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CC(O\N=C(/N)\c1ccccc1)=O

InChI:

InChI=1/C17H18N2O4/c1-21-14-9-8-12(10-15(14)22-2)11-16(20)23-19-17(18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.968 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.09046	SlogP: 2.10997	Reactive groups: 0

Topological Properties
Globularity: 0.0968098	Sterimol/B1: 2.29293	Sterimol/B2: 3.81893	Sterimol/B3: 4.86184
Sterimol/B4: 6.75518	Sterimol/L: 18.2535

Surface and Volume Properties
Accessible surface: 597.164	Positive charged surface: 419.274	Negative charged surface: 177.891	Volume: 302.75
Hydrophobic surface: 477.178	Hydrophilic surface: 119.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.