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COMGENEX-ZINC06723009

 MMsINC code: MMs01193682
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)C1CC1)C(CC)c1ccccc1
InChI:   InChI=1/C26H35N3O2/c1-6-23(19-10-8-7-9-11-19)26(31)29(22-13-14-22)17-20-16-21(27-25(30)18(2)3)12-15-24(20)28(4)5/h7-12,15-16,18,22-23H,6,13-14,17H2,1-5H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -5.06416  SlogP: 5.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115454  Sterimol/B1: 2.27314  Sterimol/B2: 2.42704  Sterimol/B3: 6.68849
  Sterimol/B4: 9.86701  Sterimol/L: 17.9358 
 
 Surface and Volume Properties
  Accessible surface: 711.289  Positive charged surface: 507.802  Negative charged surface: 203.486  Volume: 453.125
  Hydrophobic surface: 576.77  Hydrophilic surface: 134.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.