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ENAMINE-ZINC04514008

 MMsINC code: MMs01544524
Type: Neutral
Formula: C20H25FN4O4
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NC2CCCCC2)C1=O)CC
InChI:   InChI=1/C20H25FN4O4/c1-2-20(13-8-10-14(21)11-9-13)17(27)25(19(29)24-20)12-16(26)23-18(28)22-15-6-4-3-5-7-15/h8-11,15H,2-7,12H2,1H3,(H,24,29)(H2,22,23,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.442 g/mol  logS: -4.49859  SlogP: 2.4528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490332  Sterimol/B1: 2.5278  Sterimol/B2: 3.97456  Sterimol/B3: 4.39973
  Sterimol/B4: 6.4355  Sterimol/L: 20.7315 
 
 Surface and Volume Properties
  Accessible surface: 658.632  Positive charged surface: 420.859  Negative charged surface: 237.773  Volume: 368
  Hydrophobic surface: 474.462  Hydrophilic surface: 184.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.