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COMGENEX-ZINC06704655

 MMsINC code: MMs01189077
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(C)(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H28N2O3/c1-5-26-14-19(17-8-6-7-9-20(17)26)18(13-23(27)25-24(2,3)4)16-10-11-21-22(12-16)29-15-28-21/h6-12,14,18H,5,13,15H2,1-4H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.56471  SlogP: 5.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2385  Sterimol/B1: 2.30779  Sterimol/B2: 2.48009  Sterimol/B3: 7.59175
  Sterimol/B4: 9.31035  Sterimol/L: 16.1023 
 
 Surface and Volume Properties
  Accessible surface: 680.28  Positive charged surface: 463.894  Negative charged surface: 213.431  Volume: 397.375
  Hydrophobic surface: 529.475  Hydrophilic surface: 150.805
 
 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.