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ASINEX-ZINC04848227

 MMsINC code: MMs00378615
Type: Neutral
Formula: C21H25FN4O3
SMILES:   Fc1ccccc1N(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C21H25FN4O3/c1-21(2,3)25-19(28)14-26(16-9-5-4-8-15(16)22)20(29)12-11-18(27)24-17-10-6-7-13-23-17/h4-10,13H,11-12,14H2,1-3H3,(H,25,28)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=105.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.454 g/mol  logS: -3.74355  SlogP: 2.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698086  Sterimol/B1: 2.17577  Sterimol/B2: 3.12038  Sterimol/B3: 4.75722
  Sterimol/B4: 9.53148  Sterimol/L: 19.4069 
 
 Surface and Volume Properties
  Accessible surface: 691.893  Positive charged surface: 459.411  Negative charged surface: 232.482  Volume: 381.5
  Hydrophobic surface: 529.694  Hydrophilic surface: 162.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.