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CHEMDIV-ZINC06752982

 MMsINC code: MMs01016151
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(CC)c1cc(ccc1O)C1N(CCCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C23H25N3O4/c1-3-5-12-26-22(14-10-11-17(28)18(13-14)30-4-2)19-20(24-25-21(19)23(26)29)15-8-6-7-9-16(15)27/h6-11,13,22,27-28H,3-5,12H2,1-2H3,(H,24,25)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=124.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.99735  SlogP: 4.3274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225436  Sterimol/B1: 2.28576  Sterimol/B2: 5.94792  Sterimol/B3: 7.19496
  Sterimol/B4: 7.71284  Sterimol/L: 15.485 
 
 Surface and Volume Properties
  Accessible surface: 664.571  Positive charged surface: 436.699  Negative charged surface: 227.872  Volume: 387.75
  Hydrophobic surface: 422.927  Hydrophilic surface: 241.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.