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COMGENEX-ZINC06704337

 MMsINC code: MMs01189023
Type: Neutral
Formula: C25H30N2O4
SMILES:   O1CCN(CC1)C(=O)CC(c1cc(OC)cc(OC)c1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H30N2O4/c1-4-26-17-23(21-7-5-6-8-24(21)26)22(16-25(28)27-9-11-31-12-10-27)18-13-19(29-2)15-20(14-18)30-3/h5-8,13-15,17,22H,4,9-12,16H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -3.91423  SlogP: 4.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288889  Sterimol/B1: 2.3672  Sterimol/B2: 3.20135  Sterimol/B3: 8.30854
  Sterimol/B4: 10.3061  Sterimol/L: 15.5619 
 
 Surface and Volume Properties
  Accessible surface: 727.281  Positive charged surface: 564.866  Negative charged surface: 159.92  Volume: 420.75
  Hydrophobic surface: 656.154  Hydrophilic surface: 71.127
 
 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.