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PUBCHEM-ZINC06657112

 MMsINC code: MMs03836876
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(CC)c1cc(ccc1OCC)C(=O)Nc1n(ncc1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C23H25N3O5/c1-4-29-19-13-12-16(14-20(19)30-5-2)22(27)25-21-18(23(28)31-6-3)15-24-26(21)17-10-8-7-9-11-17/h7-15H,4-6H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=136.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.28416  SlogP: 4.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175086  Sterimol/B1: 2.39948  Sterimol/B2: 3.2664  Sterimol/B3: 7.70993
  Sterimol/B4: 10.7544  Sterimol/L: 17.3763 
 
 Surface and Volume Properties
  Accessible surface: 746.248  Positive charged surface: 502.366  Negative charged surface: 243.882  Volume: 409.625
  Hydrophobic surface: 593.354  Hydrophilic surface: 152.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.