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COMGENEX-ZINC04491023

 MMsINC code: MMs01142038
Type: Neutral
Formula: C22H30N4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)C1CCCCC1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C22H30N4OS/c1-16-8-10-18(11-9-16)14-20-23-22(28-24-20)25-12-13-26(17(2)15-25)21(27)19-6-4-3-5-7-19/h8-11,17,19H,3-7,12-15H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=152.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -5.75632  SlogP: 4.05469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640756  Sterimol/B1: 2.48978  Sterimol/B2: 4.41235  Sterimol/B3: 5.69596
  Sterimol/B4: 6.41771  Sterimol/L: 20.2583 
 
 Surface and Volume Properties
  Accessible surface: 687.51  Positive charged surface: 518.927  Negative charged surface: 168.584  Volume: 396.875
  Hydrophobic surface: 617.241  Hydrophilic surface: 70.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.