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CHEMDIV-ZINC06753049

 MMsINC code: MMs01016210
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(CC)c1cc(ccc1OCC)C1N(CCO)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C23H25N3O5/c1-3-30-17-10-9-14(13-18(17)31-4-2)22-19-20(15-7-5-6-8-16(15)28)24-25-21(19)23(29)26(22)11-12-27/h5-10,13,22,27-28H,3-4,11-12H2,1-2H3,(H,24,25)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=136.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.49015  SlogP: 3.2127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382263  Sterimol/B1: 2.3587  Sterimol/B2: 6.71641  Sterimol/B3: 6.86723
  Sterimol/B4: 7.77626  Sterimol/L: 13.8929 
 
 Surface and Volume Properties
  Accessible surface: 682.494  Positive charged surface: 472.187  Negative charged surface: 210.307  Volume: 398.25
  Hydrophobic surface: 443.25  Hydrophilic surface: 239.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.