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NIH-ZINC04437221

 MMsINC code: MMs02535939
Type: Ionized
Formula: C22H37N7OS+2
SMILES:   s1c(nnc1-n1cccc1)N1CCC(CC1)C(=O)NCCC[NH+]1CC[NH+](CC1)CCC
InChI:   InChI=1/C22H35N7OS/c1-2-9-26-15-17-27(18-16-26)10-5-8-23-20(30)19-6-13-29(14-7-19)22-25-24-21(31-22)28-11-3-4-12-28/h3-4,11-12,19H,2,5-10,13-18H2,1H3,(H,23,30)/p+2

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Potential Energy
Epot(MMFF94)=91.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.652 g/mol  logS: -3.12135  SlogP: -0.7551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313086  Sterimol/B1: 2.58868  Sterimol/B2: 3.89827  Sterimol/B3: 4.22485
  Sterimol/B4: 9.07232  Sterimol/L: 24.5287 
 
 Surface and Volume Properties
  Accessible surface: 804.092  Positive charged surface: 598.797  Negative charged surface: 205.295  Volume: 453.625
  Hydrophobic surface: 586.349  Hydrophilic surface: 217.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02535938
NIH-ZINC04437221