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ANALYTICONDISCOVERY-ZINC04222643

 MMsINC code: MMs00031126
Type: Neutral
Formula: C26H36N2O2
SMILES:   O(CCN(C)C)c1cc(c2c(CC(CC2)C(C(=O)NCc2ccccc2)C)c1C)C
InChI:   InChI=1/C26H36N2O2/c1-18-15-25(30-14-13-28(4)5)20(3)24-16-22(11-12-23(18)24)19(2)26(29)27-17-21-9-7-6-8-10-21/h6-10,15,19,22H,11-14,16-17H2,1-5H3,(H,27,29)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -5.42905  SlogP: 4.56758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336788  Sterimol/B1: 2.12298  Sterimol/B2: 3.21933  Sterimol/B3: 3.93464
  Sterimol/B4: 9.81975  Sterimol/L: 21.0463 
 
 Surface and Volume Properties
  Accessible surface: 763.213  Positive charged surface: 566.694  Negative charged surface: 196.519  Volume: 435.75
  Hydrophobic surface: 708.84  Hydrophilic surface: 54.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00031127
ANALYTICONDISCOVERY-ZINC04222643