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COMGENEX-ZINC06833760

 MMsINC code: MMs01213043
Type: Neutral
Formula: C23H24N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC1CC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H24N2O3/c1-2-14-4-3-5-17-19(12-24-23(14)17)18(11-22(26)25-16-7-8-16)15-6-9-20-21(10-15)28-13-27-20/h3-6,9-10,12,16,18,24H,2,7-8,11,13H2,1H3,(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.58993  SlogP: 4.25957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135107  Sterimol/B1: 3.15971  Sterimol/B2: 4.54495  Sterimol/B3: 6.23356
  Sterimol/B4: 9.01735  Sterimol/L: 16.7608 
 
 Surface and Volume Properties
  Accessible surface: 662.842  Positive charged surface: 438.278  Negative charged surface: 220.574  Volume: 371.875
  Hydrophobic surface: 475.718  Hydrophilic surface: 187.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.