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COMGENEX-ZINC06683294

 MMsINC code: MMs01181457
Type: Neutral
Formula: C26H30N2O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(CC1CCCCC1)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C26H30N2O2/c1-27-23(16-20-9-5-6-10-24(20)27)18-28(17-19-7-3-2-4-8-19)26(29)22-11-12-25-21(15-22)13-14-30-25/h5-6,9-12,15-16,19H,2-4,7-8,13-14,17-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=266.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -5.93837  SlogP: 5.96147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192916  Sterimol/B1: 3.45502  Sterimol/B2: 3.75964  Sterimol/B3: 5.51234
  Sterimol/B4: 6.73641  Sterimol/L: 16.1813 
 
 Surface and Volume Properties
  Accessible surface: 633.671  Positive charged surface: 444.403  Negative charged surface: 184.232  Volume: 402.375
  Hydrophobic surface: 585.259  Hydrophilic surface: 48.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.