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PUBCHEM-ZINC00961038

 MMsINC code: MMs02744691
Type: Neutral
Formula: C28H29FN4O2
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)c1cc(NC2N(CCC)C(=O)c3c2cccc3)ccc1
InChI:   InChI=1/C28H29FN4O2/c1-2-14-33-26(22-10-3-4-11-23(22)28(33)35)30-21-9-7-8-20(19-21)27(34)32-17-15-31(16-18-32)25-13-6-5-12-24(25)29/h3-13,19,26,30H,2,14-18H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.564 g/mol  logS: -5.75364  SlogP: 4.8601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056818  Sterimol/B1: 2.42206  Sterimol/B2: 3.7015  Sterimol/B3: 4.69904
  Sterimol/B4: 8.40204  Sterimol/L: 21.4067 
 
 Surface and Volume Properties
  Accessible surface: 767.036  Positive charged surface: 475.083  Negative charged surface: 291.953  Volume: 455.125
  Hydrophobic surface: 652.44  Hydrophilic surface: 114.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.