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NCID-ZINC01713259

 MMsINC code: MMs02339811
Type: Neutral
Formula: C22H31N6+
SMILES:   [NH+](CCCC(Nc1cc(nc2nc(cnc12)-c1ccccc1)N)C)(CC)CC
InChI:   InChI=1/C22H30N6/c1-4-28(5-2)13-9-10-16(3)25-18-14-20(23)27-22-21(18)24-15-19(26-22)17-11-7-6-8-12-17/h6-8,11-12,14-16H,4-5,9-10,13H2,1-3H3,(H3,23,25,26,27)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.532 g/mol  logS: -4.61801  SlogP: 2.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941347  Sterimol/B1: 2.15919  Sterimol/B2: 4.29546  Sterimol/B3: 4.50828
  Sterimol/B4: 9.47214  Sterimol/L: 19.4162 
 
 Surface and Volume Properties
  Accessible surface: 721.643  Positive charged surface: 524.845  Negative charged surface: 192.355  Volume: 403
  Hydrophobic surface: 504.286  Hydrophilic surface: 217.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02339812
NCID-ZINC01713259