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ANALYTICONDISCOVERY-ZINC08297378

 MMsINC code: MMs00039795
Type: Neutral
Formula: C22H24N6O4
SMILES:   O1C2C(OCC2NC(=O)N2CCOCC2)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1
InChI:   InChI=1/C22H24N6O4/c23-11-14-2-1-3-15(10-14)16-4-5-24-21(25-16)26-17-12-31-20-18(13-32-19(17)20)27-22(29)28-6-8-30-9-7-28/h1-5,10,17-20H,6-9,12-13H2,(H,27,29)(H,24,25,26)/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=88.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.472 g/mol  logS: -4.21429  SlogP: 1.00378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272356  Sterimol/B1: 3.36102  Sterimol/B2: 4.09539  Sterimol/B3: 6.1394
  Sterimol/B4: 6.24755  Sterimol/L: 22.185 
 
 Surface and Volume Properties
  Accessible surface: 731.513  Positive charged surface: 529.632  Negative charged surface: 196.345  Volume: 402.125
  Hydrophobic surface: 534.702  Hydrophilic surface: 196.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.