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NIH-ZINC04034383

 MMsINC code: MMs02527302
Type: Neutral
Formula: C28H29FN4O3
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C28H29FN4O3/c1-36-19-18-33-26(20-9-11-21(29)12-10-20)25(22-6-2-3-7-23(22)27(33)34)28(35)32-16-14-31(15-17-32)24-8-4-5-13-30-24/h2-13,25-26H,14-19H2,1H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.563 g/mol  logS: -4.67926  SlogP: 3.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167584  Sterimol/B1: 2.92393  Sterimol/B2: 3.32138  Sterimol/B3: 7.26181
  Sterimol/B4: 8.36798  Sterimol/L: 19.1294 
 
 Surface and Volume Properties
  Accessible surface: 743.267  Positive charged surface: 517.324  Negative charged surface: 225.943  Volume: 464.625
  Hydrophobic surface: 682.75  Hydrophilic surface: 60.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.