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CHEMDIV-ZINC06795367

 MMsINC code: MMs01025069
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C25H32N2O4/c1-5-27-21-14-17(4)8-10-19(21)20(24(27)25(28)29)16-26-13-12-18-9-11-22(30-6-2)23(15-18)31-7-3/h8-11,14-15,26H,5-7,12-13,16H2,1-4H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -4.81729  SlogP: 5.33029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021781  Sterimol/B1: 2.34833  Sterimol/B2: 3.88289  Sterimol/B3: 4.11565
  Sterimol/B4: 8.23046  Sterimol/L: 20.7095 
 
 Surface and Volume Properties
  Accessible surface: 785.425  Positive charged surface: 553.566  Negative charged surface: 227.487  Volume: 431.75
  Hydrophobic surface: 611.175  Hydrophilic surface: 174.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.