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COMGENEX-ZINC04490600

 MMsINC code: MMs01141856
Type: Neutral
Formula: C27H24N2O2
SMILES:   O(C)c1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C27H24N2O2/c1-31-21-9-5-8-19(14-21)22-11-10-20(26-17-28-13-12-23(22)26)16-29-27(30)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,29,30)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.501 g/mol  logS: -6.43853  SlogP: 5.5967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560209  Sterimol/B1: 2.76957  Sterimol/B2: 3.70125  Sterimol/B3: 5.45365
  Sterimol/B4: 7.29675  Sterimol/L: 20.7935 
 
 Surface and Volume Properties
  Accessible surface: 711.915  Positive charged surface: 469.896  Negative charged surface: 229.654  Volume: 410.75
  Hydrophobic surface: 637.33  Hydrophilic surface: 74.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.