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NCID-ZINC05922339

 MMsINC code: MMs02511171
Type: Neutral
Formula: C22H22N4O5
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=O)C(=[N+]=[N-])C(=O)C)C(OCC)=O)Cc1cc
ccc1
InChI:   InChI=1/C22H22N4O5/c1-3-31-22(30)17-11-16(19(24-17)20(28)18(25-23)13(2)27)15-9-10-26(21(15)29)12-14-7-5-4-6-8-14/h4-8,11,15,24H,3,9-10,12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.441 g/mol  logS: -4.134  SlogP: 2.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711367  Sterimol/B1: 2.56987  Sterimol/B2: 3.8161  Sterimol/B3: 4.0653
  Sterimol/B4: 11.3041  Sterimol/L: 16.1199 
 
 Surface and Volume Properties
  Accessible surface: 699.782  Positive charged surface: 418.283  Negative charged surface: 281.5  Volume: 388.625
  Hydrophobic surface: 479.103  Hydrophilic surface: 220.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.