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COMGENEX-ZINC06724198

 MMsINC code: MMs01194851
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1CCN(CC1)C(=O)CC(c1cc2OCOc2cc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H24N2O4/c1-24-14-19(17-4-2-3-5-20(17)24)18(13-23(26)25-8-10-27-11-9-25)16-6-7-21-22(12-16)29-15-28-21/h2-7,12,14,18H,8-11,13,15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.44136  SlogP: 3.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223688  Sterimol/B1: 2.2038  Sterimol/B2: 4.43847  Sterimol/B3: 7.75937
  Sterimol/B4: 8.93249  Sterimol/L: 15.8826 
 
 Surface and Volume Properties
  Accessible surface: 657.261  Positive charged surface: 481.852  Negative charged surface: 170.634  Volume: 377.125
  Hydrophobic surface: 562.667  Hydrophilic surface: 94.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.