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CHEMBRIDGE-ZINC01025388

 MMsINC code: MMs00652361
Type: Neutral
Formula: C21H23FN4O2
SMILES:   Fc1cc(ccc1)-c1[nH]c2cc(N3CCOCC3)c(N3CCOCC3)cc2n1
InChI:   InChI=1/C21H23FN4O2/c22-16-3-1-2-15(12-16)21-23-17-13-19(25-4-8-27-9-5-25)20(14-18(17)24-21)26-6-10-28-11-7-26/h1-3,12-14H,4-11H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.439 g/mol  logS: -5.223  SlogP: 3.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707413  Sterimol/B1: 3.58059  Sterimol/B2: 3.58101  Sterimol/B3: 4.14289
  Sterimol/B4: 6.79248  Sterimol/L: 16.3079 
 
 Surface and Volume Properties
  Accessible surface: 620.699  Positive charged surface: 448.803  Negative charged surface: 171.896  Volume: 361.75
  Hydrophobic surface: 539.529  Hydrophilic surface: 81.17
 
 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.