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COMGENEX-ZINC04912337

 MMsINC code: MMs01167532
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(C(=O)CC(CC(C)(C)C)C)c1n(nc(c1)-c1ccccc1)-c1cccc(C)c1C
InChI:   InChI=1/C26H32N2O2/c1-18(17-26(4,5)6)15-25(29)30-24-16-22(21-12-8-7-9-13-21)27-28(24)23-14-10-11-19(2)20(23)3/h7-14,16,18H,15,17H2,1-6H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -8.52623  SlogP: 6.52394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512665  Sterimol/B1: 3.01294  Sterimol/B2: 3.36336  Sterimol/B3: 4.46154
  Sterimol/B4: 12.2014  Sterimol/L: 17.7278 
 
 Surface and Volume Properties
  Accessible surface: 725.523  Positive charged surface: 435.871  Negative charged surface: 289.652  Volume: 424.5
  Hydrophobic surface: 630.698  Hydrophilic surface: 94.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.