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COMGENEX-ZINC04420278

 MMsINC code: MMs01137941
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(CC)c1ccccc1-n1c(cc(C(=O)NCCCCCC)c1C)-c1ccccc1
InChI:   InChI=1/C26H32N2O2/c1-4-6-7-13-18-27-26(29)22-19-24(21-14-9-8-10-15-21)28(20(22)3)23-16-11-12-17-25(23)30-5-2/h8-12,14-17,19H,4-7,13,18H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -6.8529  SlogP: 6.16152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912014  Sterimol/B1: 5.33055  Sterimol/B2: 5.50301  Sterimol/B3: 5.57557
  Sterimol/B4: 6.05344  Sterimol/L: 20.971 
 
 Surface and Volume Properties
  Accessible surface: 764.66  Positive charged surface: 518.013  Negative charged surface: 246.647  Volume: 430.5
  Hydrophobic surface: 674.742  Hydrophilic surface: 89.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.