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COMGENEX-ZINC06739936

 MMsINC code: MMs01198786
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1c(cccc1OC)C(CC(=O)N1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H28N2O3/c1-28-22-12-8-10-18(24(22)29-2)19(15-23(27)26-13-6-3-7-14-26)20-16-25-21-11-5-4-9-17(20)21/h4-5,8-12,16,19,25H,3,6-7,13-15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.15568  SlogP: 4.7196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21243  Sterimol/B1: 2.77127  Sterimol/B2: 4.45922  Sterimol/B3: 5.30213
  Sterimol/B4: 10.5136  Sterimol/L: 15.7605 
 
 Surface and Volume Properties
  Accessible surface: 670.586  Positive charged surface: 499.493  Negative charged surface: 168.397  Volume: 393.375
  Hydrophobic surface: 609.72  Hydrophilic surface: 60.866
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.