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CHEMDIV-ZINC06753191

 MMsINC code: MMs01016359
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(CC)c1cc(ccc1O)C1N(CCO)C(=O)c2[nH]nc(c12)-c1cc(ccc1O)C
InChI:   InChI=1/C22H23N3O5/c1-3-30-17-11-13(5-7-16(17)28)21-18-19(14-10-12(2)4-6-15(14)27)23-24-20(18)22(29)25(21)8-9-26/h4-7,10-11,21,26-28H,3,8-9H2,1-2H3,(H,23,24)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=124.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.22453  SlogP: 2.82802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258809  Sterimol/B1: 2.50468  Sterimol/B2: 3.47332  Sterimol/B3: 5.49747
  Sterimol/B4: 9.75858  Sterimol/L: 13.4995 
 
 Surface and Volume Properties
  Accessible surface: 636.469  Positive charged surface: 434.938  Negative charged surface: 201.53  Volume: 378.375
  Hydrophobic surface: 376.091  Hydrophilic surface: 260.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.