MMsINC Database Search


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MMsINC code: MMs01335994

Type: Neutral
Formula: C₂₂H₁₅FN₂O₂

SMILES:

Fc1ccc(N\C=C\2/c3c(cccc3)C(=O)N(C/2=O)c2ccccc2)cc1

InChI:

InChI=1/C22H15FN2O2/c23-15-10-12-16(13-11-15)24-14-20-18-8-4-5-9-19(18)21(26)25(22(20)27)17-6-2-1-3-7-17/h1-14,24H/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.515 kcal/mol

Physical Properties
Molecular Weight: 358.372 g/mol	logS: -5.92653	SlogP: 4.4657	Reactive groups: 0

Topological Properties
Globularity: 0.0385444	Sterimol/B1: 2.31441	Sterimol/B2: 3.41269	Sterimol/B3: 3.48821
Sterimol/B4: 10.4848	Sterimol/L: 15.8147

Surface and Volume Properties
Accessible surface: 595.159	Positive charged surface: 289.231	Negative charged surface: 305.928	Volume: 328.5
Hydrophobic surface: 539.399	Hydrophilic surface: 55.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01335995
ENAMINE-ZINC03259773