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IFLAB-ZINC05259219

 MMsINC code: MMs02088145
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C22H22N4O2/c1-28-19-9-5-7-17(15-19)22(27)23-18-8-4-6-16(14-18)20-10-11-21(25-24-20)26-12-2-3-13-26/h4-11,14-15H,2-3,12-13H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=167.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.32616  SlogP: 4.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179543  Sterimol/B1: 2.51828  Sterimol/B2: 2.62974  Sterimol/B3: 3.79585
  Sterimol/B4: 10.6544  Sterimol/L: 18.5824 
 
 Surface and Volume Properties
  Accessible surface: 667.85  Positive charged surface: 432.351  Negative charged surface: 230.364  Volume: 366.75
  Hydrophobic surface: 563.011  Hydrophilic surface: 104.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.