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PUBCHEM-ZINC03644548

 MMsINC code: MMs03032461
Type: Neutral
Formula: C20H25FN4O4
SMILES:   Fc1c(N2CC(CC2)(CN)C)c(OC)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
InChI:   InChI=1/C20H25FN4O4/c1-20(8-22)5-6-24(9-20)16-13(21)14(23)12-15(18(16)29-2)25(10-3-4-10)7-11(17(12)26)19(27)28/h7,10H,3-6,8-9,22-23H2,1-2H3,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.442 g/mol  logS: -2.91014  SlogP: 1.7252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0610466  Sterimol/B1: 3.1019  Sterimol/B2: 4.03867  Sterimol/B3: 4.23429
  Sterimol/B4: 7.00213  Sterimol/L: 16.8733 
 
 Surface and Volume Properties
  Accessible surface: 614.322  Positive charged surface: 457.109  Negative charged surface: 157.212  Volume: 367.125
  Hydrophobic surface: 325.942  Hydrophilic surface: 288.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.