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COMGENEX-ZINC06724804

 MMsINC code: MMs01195401
Type: Neutral
Formula: C25H26N2O4
SMILES:   o1cccc1CNC(=O)CC(c1cc(OC)c(OC)cc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H26N2O4/c1-27-16-21(19-8-4-5-9-22(19)27)20(14-25(28)26-15-18-7-6-12-31-18)17-10-11-23(29-2)24(13-17)30-3/h4-13,16,20H,14-15H2,1-3H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -4.921  SlogP: 5.2525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248711  Sterimol/B1: 2.20295  Sterimol/B2: 4.32027  Sterimol/B3: 8.3555
  Sterimol/B4: 8.95358  Sterimol/L: 17.4897 
 
 Surface and Volume Properties
  Accessible surface: 741.263  Positive charged surface: 512.223  Negative charged surface: 226.243  Volume: 412.375
  Hydrophobic surface: 667.144  Hydrophilic surface: 74.119
 
 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.