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COMGENEX-ZINC06712413

 MMsINC code: MMs01191857
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)NCCCOC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H32N2O4/c1-5-27-17-23(21-9-6-7-10-24(21)27)22(16-25(28)26-11-8-12-29-2)18-13-19(30-3)15-20(14-18)31-4/h6-7,9-10,13-15,17,22H,5,8,11-12,16H2,1-4H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -4.07315  SlogP: 4.6195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15952  Sterimol/B1: 2.83494  Sterimol/B2: 2.97684  Sterimol/B3: 7.76638
  Sterimol/B4: 9.44041  Sterimol/L: 19.3307 
 
 Surface and Volume Properties
  Accessible surface: 775.86  Positive charged surface: 605.547  Negative charged surface: 167.358  Volume: 432.25
  Hydrophobic surface: 687.863  Hydrophilic surface: 87.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.