MMsINC Database Search


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MMsINC code: MMs01133169

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(-n2c(cc(C(=O)NCCc3ncccc3)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C25H22FN3O/c1-18-23(25(30)28-16-14-21-9-5-6-15-27-21)17-24(19-7-3-2-4-8-19)29(18)22-12-10-20(26)11-13-22/h2-13,15,17H,14,16H2,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.19 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -5.4198	SlogP: 4.95929	Reactive groups: 0

Topological Properties
Globularity: 0.0312081	Sterimol/B1: 1.969	Sterimol/B2: 3.35988	Sterimol/B3: 3.52875
Sterimol/B4: 9.53536	Sterimol/L: 20.1125

Surface and Volume Properties
Accessible surface: 687.656	Positive charged surface: 403.499	Negative charged surface: 284.157	Volume: 391.125
Hydrophobic surface: 635.939	Hydrophilic surface: 51.717

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: no related molecules available.