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NIH-ZINC04004619

 MMsINC code: MMs02526777
Type: Neutral
Formula: C26H29FN4O5
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)CCCCCN2C(=O)c3c(NC2=O)cc(cc3)C(OC)=O)c
c1
InChI:   InChI=1/C26H29FN4O5/c1-36-25(34)18-6-11-21-22(17-18)28-26(35)31(24(21)33)12-4-2-3-5-23(32)30-15-13-29(14-16-30)20-9-7-19(27)8-10-20/h6-11,17H,2-5,12-16H2,1H3,(H,28,35)

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Potential Energy
Epot(MMFF94)=130.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.539 g/mol  logS: -4.93302  SlogP: 3.5092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296021  Sterimol/B1: 2.74567  Sterimol/B2: 3.90751  Sterimol/B3: 4.42359
  Sterimol/B4: 7.07077  Sterimol/L: 26.9622 
 
 Surface and Volume Properties
  Accessible surface: 811.936  Positive charged surface: 550.416  Negative charged surface: 261.52  Volume: 457.5
  Hydrophobic surface: 639.831  Hydrophilic surface: 172.105
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.