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ENAMINE-ZINC02627995

 MMsINC code: MMs01260217
Type: Neutral
Formula: C22H21FN4O3
SMILES:   Fc1ccc(cc1)CCNC(=O)CN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H21FN4O3/c23-16-7-5-14(6-8-16)9-10-24-20(28)13-27-21(29)19(26-22(27)30)11-15-12-25-18-4-2-1-3-17(15)18/h1-8,12,19,25H,9-11,13H2,(H,24,28)(H,26,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.433 g/mol  logS: -4.45068  SlogP: 2.12874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659311  Sterimol/B1: 2.39673  Sterimol/B2: 3.53867  Sterimol/B3: 5.27525
  Sterimol/B4: 7.63877  Sterimol/L: 19.7723 
 
 Surface and Volume Properties
  Accessible surface: 684.601  Positive charged surface: 394.683  Negative charged surface: 286.62  Volume: 371.875
  Hydrophobic surface: 499.5  Hydrophilic surface: 185.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.