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COMGENEX-ZINC06711721

 MMsINC code: MMs01191539
Type: Neutral
Formula: C26H34N2O2
SMILES:   O(CC)c1c2cc(n(c2ccc1)Cc1ccc(cc1)C(C)(C)C)C(=O)NC(CC)C
InChI:   InChI=1/C26H34N2O2/c1-7-18(3)27-25(29)23-16-21-22(10-9-11-24(21)30-8-2)28(23)17-19-12-14-20(15-13-19)26(4,5)6/h9-16,18H,7-8,17H2,1-6H3,(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -6.8891  SlogP: 6.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171456  Sterimol/B1: 2.40508  Sterimol/B2: 3.22012  Sterimol/B3: 6.90082
  Sterimol/B4: 10.8024  Sterimol/L: 17.0169 
 
 Surface and Volume Properties
  Accessible surface: 739.738  Positive charged surface: 496.029  Negative charged surface: 238.233  Volume: 434.25
  Hydrophobic surface: 588.837  Hydrophilic surface: 150.901
 
 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.