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NCID-ZINC04763003

 MMsINC code: MMs02401555
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(=O)C1N(CCC1)C(=O)CNC(OCc1ccccc1)=O)Cc1ccccc1
InChI:   InChI=1/C22H24N2O5/c25-20(14-23-22(27)29-16-18-10-5-2-6-11-18)24-13-7-12-19(24)21(26)28-15-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12-16H2,(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.40286  SlogP: 3.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326472  Sterimol/B1: 2.7357  Sterimol/B2: 3.38206  Sterimol/B3: 3.9479
  Sterimol/B4: 8.96111  Sterimol/L: 21.6294 
 
 Surface and Volume Properties
  Accessible surface: 733.835  Positive charged surface: 460.718  Negative charged surface: 273.117  Volume: 381.5
  Hydrophobic surface: 605.245  Hydrophilic surface: 128.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.