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MMsINC code: MMs00580948

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)NN\C(=C/C(=O)Nc1ccccc1CC)\C

InChI:

InChI=1/C19H20FN3O2/c1-3-14-7-4-5-10-17(14)21-18(24)11-13(2)22-23-19(25)15-8-6-9-16(20)12-15/h4-12,22H,3H2,1-2H3,(H,21,24)(H,23,25)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.333 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -4.77413	SlogP: 3.16497	Reactive groups: 0

Topological Properties
Globularity: 0.0159553	Sterimol/B1: 2.08187	Sterimol/B2: 3.95562	Sterimol/B3: 4.03787
Sterimol/B4: 6.67407	Sterimol/L: 18.328

Surface and Volume Properties
Accessible surface: 612.377	Positive charged surface: 333.338	Negative charged surface: 279.039	Volume: 326
Hydrophobic surface: 522.315	Hydrophilic surface: 90.062

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs00580949
CHEMBLOCK-ZINC05318660