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COMGENEX-ZINC06712126

 MMsINC code: MMs01191711
Type: Neutral
Formula: C26H33N3O2
SMILES:   O1CCN(CC1)CCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H33N3O2/c1-3-29-19-24(22-6-4-5-7-25(22)29)23(21-10-8-20(2)9-11-21)18-26(30)27-12-13-28-14-16-31-17-15-28/h4-11,19,23H,3,12-18H2,1-2H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.29127  SlogP: 4.20642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107575  Sterimol/B1: 2.63007  Sterimol/B2: 5.35266  Sterimol/B3: 7.03537
  Sterimol/B4: 7.36  Sterimol/L: 19.1935 
 
 Surface and Volume Properties
  Accessible surface: 754.932  Positive charged surface: 551.618  Negative charged surface: 199.588  Volume: 435.5
  Hydrophobic surface: 676.062  Hydrophilic surface: 78.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01191712
COMGENEX-ZINC06712126