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COMGENEX-ZINC04422944

 MMsINC code: MMs01138779
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C28H28N2O2/c1-3-24(20-8-6-5-7-9-20)28(31)30-18-22-12-15-25(26-16-17-29-19-27(22)26)21-10-13-23(14-11-21)32-4-2/h5-17,19,24H,3-4,18H2,1-2H3,(H,30,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.50108  SlogP: 6.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636651  Sterimol/B1: 2.11732  Sterimol/B2: 2.99655  Sterimol/B3: 6.62223
  Sterimol/B4: 6.86599  Sterimol/L: 23.2681 
 
 Surface and Volume Properties
  Accessible surface: 764.583  Positive charged surface: 489.67  Negative charged surface: 261.965  Volume: 436.375
  Hydrophobic surface: 663.004  Hydrophilic surface: 101.579
 
 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.