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OTAVA-ZINC01778780

 MMsINC code: MMs02562231
Type: Neutral
Formula: C26H24N2O4
SMILES:   O(C(=O)c1cc(ccc1)C)CCNc1c2c(ncc1C(OCC)=O)c1c(cc2)cccc1
InChI:   InChI=1/C26H24N2O4/c1-3-31-26(30)22-16-28-23-20-10-5-4-8-18(20)11-12-21(23)24(22)27-13-14-32-25(29)19-9-6-7-17(2)15-19/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -7.00669  SlogP: 5.14202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334999  Sterimol/B1: 2.50328  Sterimol/B2: 2.54845  Sterimol/B3: 4.50637
  Sterimol/B4: 13.9173  Sterimol/L: 18.0907 
 
 Surface and Volume Properties
  Accessible surface: 742.521  Positive charged surface: 473.81  Negative charged surface: 253.598  Volume: 418.5
  Hydrophobic surface: 627.286  Hydrophilic surface: 115.235
 
 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: no related molecules available.