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OTAVA-ZINC04422152

 MMsINC code: MMs02583724
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(CCC)c1cc2c(NC(C)=C(CN(Cc3ccccc3)Cc3ccccc3)C2=O)cc1
InChI:   InChI=1/C28H30N2O2/c1-3-16-32-24-14-15-27-25(17-24)28(31)26(21(2)29-27)20-30(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23/h4-15,17H,3,16,18-20H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.23646  SlogP: 6.5928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109038  Sterimol/B1: 4.43571  Sterimol/B2: 4.48306  Sterimol/B3: 4.75793
  Sterimol/B4: 7.84154  Sterimol/L: 18.4521 
 
 Surface and Volume Properties
  Accessible surface: 695.764  Positive charged surface: 466.695  Negative charged surface: 229.069  Volume: 435.875
  Hydrophobic surface: 620.318  Hydrophilic surface: 75.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02583725
OTAVA-ZINC04422152