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ENAMINE-ZINC05938477

 MMsINC code: MMs01647523
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C(NNC(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1)C1CCCC1
InChI:   InChI=1/C22H22N4O2/c27-21(17-11-7-8-12-17)23-24-22(28)20-15-19(16-9-3-1-4-10-16)25-26(20)18-13-5-2-6-14-18/h1-6,9-10,13-15,17H,7-8,11-12H2,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.85681  SlogP: 3.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263368  Sterimol/B1: 2.86074  Sterimol/B2: 2.86409  Sterimol/B3: 3.42948
  Sterimol/B4: 11.7148  Sterimol/L: 18.1952 
 
 Surface and Volume Properties
  Accessible surface: 672.684  Positive charged surface: 401.706  Negative charged surface: 270.978  Volume: 366.125
  Hydrophobic surface: 573.167  Hydrophilic surface: 99.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.