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CHEMDIV-ZINC04734307

 MMsINC code: MMs00946208
Type: Neutral
Formula: C26H34N4O2
SMILES:   O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)NCCCN(CCC)CCC)cc1
InChI:   InChI=1/C26H34N4O2/c1-4-16-30(17-5-2)18-8-15-27-26(31)24-19-28-25(23-10-7-6-9-22(23)24)29-20-11-13-21(32-3)14-12-20/h6-7,9-14,19H,4-5,8,15-18H2,1-3H3,(H,27,31)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.584 g/mol  logS: -5.29033  SlogP: 5.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506934  Sterimol/B1: 2.5186  Sterimol/B2: 6.71493  Sterimol/B3: 7.09957
  Sterimol/B4: 8.60311  Sterimol/L: 19.8703 
 
 Surface and Volume Properties
  Accessible surface: 818.186  Positive charged surface: 582.646  Negative charged surface: 224.437  Volume: 450
  Hydrophobic surface: 702.754  Hydrophilic surface: 115.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00946209
CHEMDIV-ZINC04734307