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PUBCHEM-ZINC06295294

 MMsINC code: MMs03664067
Type: Neutral
Formula: C20H25F2N5O2
SMILES:   FC(F)C(=O)N1CCC(CC1)c1nc(ccc1C(=O)NCCCn1ccnc1)C
InChI:   InChI=1/C20H25F2N5O2/c1-14-3-4-16(19(28)24-7-2-9-26-12-8-23-13-26)17(25-14)15-5-10-27(11-6-15)20(29)18(21)22/h3-4,8,12-13,15,18H,2,5-7,9-11H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.449 g/mol  logS: -2.29018  SlogP: 3.06402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589  Sterimol/B1: 2.36247  Sterimol/B2: 3.55678  Sterimol/B3: 3.9115
  Sterimol/B4: 9.95321  Sterimol/L: 19.8961 
 
 Surface and Volume Properties
  Accessible surface: 687.591  Positive charged surface: 480.346  Negative charged surface: 207.245  Volume: 375.375
  Hydrophobic surface: 510.021  Hydrophilic surface: 177.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.