MMsINC Database Search


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

MMsINC code: MMs02125171

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)CC(NCCc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C20H19FN2O3/c21-15-7-5-13(6-8-15)19(24)11-18(20(25)26)22-10-9-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,18,22-23H,9-11H2,(H,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7729 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -3.74874	SlogP: 3.16527	Reactive groups: 0

Topological Properties
Globularity: 0.0271007	Sterimol/B1: 2.70329	Sterimol/B2: 3.71824	Sterimol/B3: 4.63686
Sterimol/B4: 5.9083	Sterimol/L: 19.2952

Surface and Volume Properties
Accessible surface: 623.49	Positive charged surface: 347.985	Negative charged surface: 270.785	Volume: 330
Hydrophobic surface: 459.154	Hydrophilic surface: 164.336

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