MMsINC Database Search


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MMsINC code: MMs01799869

Type: Neutral
Formula: C₂₂H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NC=1N(c2c(cccc2)C(=O)C=1c1ncccc1)C

InChI:

InChI=1/C22H16FN3O2/c1-26-18-8-3-2-6-16(18)20(27)19(17-7-4-5-13-24-17)21(26)25-22(28)14-9-11-15(23)12-10-14/h2-13H,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.134 kcal/mol

Physical Properties
Molecular Weight: 373.387 g/mol	logS: -5.30109	SlogP: 3.652	Reactive groups: 1

Topological Properties
Globularity: 0.0908349	Sterimol/B1: 2.0284	Sterimol/B2: 3.38092	Sterimol/B3: 4.38739
Sterimol/B4: 8.74102	Sterimol/L: 16.5041

Surface and Volume Properties
Accessible surface: 588.661	Positive charged surface: 335.044	Negative charged surface: 253.617	Volume: 343.25
Hydrophobic surface: 521.965	Hydrophilic surface: 66.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.