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CHEMDIV-ZINC04254754

 MMsINC code: MMs00932711
Type: Neutral
Formula: C28H34N2O2
SMILES:   O(CCCCC)c1ccc(NC(=O)c2ccc(cc2)-c2ncc(cc2)CCCCC)cc1
InChI:   InChI=1/C28H34N2O2/c1-3-5-7-9-22-10-19-27(29-21-22)23-11-13-24(14-12-23)28(31)30-25-15-17-26(18-16-25)32-20-8-6-4-2/h10-19,21H,3-9,20H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -8.32306  SlogP: 7.30257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104185  Sterimol/B1: 2.44081  Sterimol/B2: 3.46148  Sterimol/B3: 4.53487
  Sterimol/B4: 4.7783  Sterimol/L: 30.6038 
 
 Surface and Volume Properties
  Accessible surface: 848.368  Positive charged surface: 574.571  Negative charged surface: 268.205  Volume: 457.5
  Hydrophobic surface: 745.805  Hydrophilic surface: 102.563
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.