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NIH-ZINC04037773

 MMsINC code: MMs02528044
Type: Neutral
Formula: C27H31FN6O2
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCCc1ccccc1
InChI:   InChI=1/C27H31FN6O2/c1-30-25-24(26(35)31(2)27(30)36)34(14-8-11-20-9-4-3-5-10-20)23(29-25)19-32-15-17-33(18-16-32)22-13-7-6-12-21(22)28/h3-7,9-10,12-13H,8,11,14-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.583 g/mol  logS: -4.58831  SlogP: 4.15177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110768  Sterimol/B1: 2.36979  Sterimol/B2: 2.50175  Sterimol/B3: 6.72111
  Sterimol/B4: 11.9248  Sterimol/L: 19.4469 
 
 Surface and Volume Properties
  Accessible surface: 800.408  Positive charged surface: 560.638  Negative charged surface: 239.77  Volume: 472.125
  Hydrophobic surface: 706.143  Hydrophilic surface: 94.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02528045
NIH-ZINC04037773