MMsINC Database Search


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

MMsINC code: MMs02660025

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)/C(/Oc1ccccc1)=N\c1ccccc1

InChI:

InChI=1/C20H17NO2/c1-22-18-14-12-16(13-15-18)20(21-17-8-4-2-5-9-17)23-19-10-6-3-7-11-19/h2-15H,1H3/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.086 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.46795	SlogP: 4.8525	Reactive groups: 0

Topological Properties
Globularity: 0.114111	Sterimol/B1: 3.83762	Sterimol/B2: 3.95339	Sterimol/B3: 4.50729
Sterimol/B4: 5.56403	Sterimol/L: 15.9056

Surface and Volume Properties
Accessible surface: 550.483	Positive charged surface: 348.238	Negative charged surface: 202.245	Volume: 306.25
Hydrophobic surface: 531.541	Hydrophilic surface: 18.942

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: no related molecules available.