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COMGENEX-ZINC06735680

 MMsINC code: MMs01197871
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCc1ccccc1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C28H30N2O2/c1-3-21-11-8-14-24-26(19-30-28(21)24)25(22-12-7-13-23(17-22)32-2)18-27(31)29-16-15-20-9-5-4-6-10-20/h4-14,17,19,25,30H,3,15-16,18H2,1-2H3,(H,29,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -5.9622  SlogP: 5.61974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860452  Sterimol/B1: 2.22094  Sterimol/B2: 3.35933  Sterimol/B3: 6.15995
  Sterimol/B4: 10.8399  Sterimol/L: 20.6231 
 
 Surface and Volume Properties
  Accessible surface: 776.811  Positive charged surface: 509.382  Negative charged surface: 262.77  Volume: 440.625
  Hydrophobic surface: 677.182  Hydrophilic surface: 99.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.