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NCID-ZINC01672001

 MMsINC code: MMs02308099
Type: Neutral
Formula: C26H34N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1cc(ccc1)C(C)C)c1ccccc1
InChI:   InChI=1/C26H34N2O3/c1-20(2)22-9-6-10-23(19-22)26(29)25(28-13-17-31-18-14-28)24(21-7-4-3-5-8-21)27-11-15-30-16-12-27/h3-10,19-20,24-25H,11-18H2,1-2H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.34079  SlogP: 3.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207421  Sterimol/B1: 3.97754  Sterimol/B2: 4.73661  Sterimol/B3: 5.95487
  Sterimol/B4: 7.21162  Sterimol/L: 16.6416 
 
 Surface and Volume Properties
  Accessible surface: 673.575  Positive charged surface: 502.048  Negative charged surface: 171.527  Volume: 425.625
  Hydrophobic surface: 601.221  Hydrophilic surface: 72.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02308100
NCID-ZINC01672001