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COMGENEX-ZINC04794235

 MMsINC code: MMs01161322
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(C)c1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C27H26N2O2/c1-3-23(19-8-5-4-6-9-19)27(30)29-17-21-12-13-24(25-14-15-28-18-26(21)25)20-10-7-11-22(16-20)31-2/h4-16,18,23H,3,17H2,1-2H3,(H,29,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.17387  SlogP: 5.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061268  Sterimol/B1: 2.23829  Sterimol/B2: 3.12011  Sterimol/B3: 6.61501
  Sterimol/B4: 6.67417  Sterimol/L: 21.9386 
 
 Surface and Volume Properties
  Accessible surface: 721.573  Positive charged surface: 475.403  Negative charged surface: 233.763  Volume: 416.875
  Hydrophobic surface: 641.638  Hydrophilic surface: 79.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.