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COMGENEX-ZINC06873863

 MMsINC code: MMs01220544
Type: Neutral
Formula: C24H28N2O5
SMILES:   O1N=C(CC1CN(Cc1cc(OC)ccc1)C(=O)CC(C)C)c1cc2OCOc2cc1
InChI:   InChI=1/C24H28N2O5/c1-16(2)9-24(27)26(13-17-5-4-6-19(10-17)28-3)14-20-12-21(25-31-20)18-7-8-22-23(11-18)30-15-29-22/h4-8,10-11,16,20H,9,12-15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -5.02763  SlogP: 4.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378162  Sterimol/B1: 2.51993  Sterimol/B2: 2.54189  Sterimol/B3: 4.68435
  Sterimol/B4: 9.90161  Sterimol/L: 21.9313 
 
 Surface and Volume Properties
  Accessible surface: 723.951  Positive charged surface: 506.078  Negative charged surface: 217.874  Volume: 413
  Hydrophobic surface: 563.757  Hydrophilic surface: 160.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.