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PUBCHEM-ZINC05117256

 MMsINC code: MMs03204844
Type: Ionized
Formula: C19H22N8+2
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)CCCc1[nH]c2cc(ccc2n1)C(=[NH2+])
N
InChI:   InChI=1/C19H20N8/c20-18(21)10-4-6-12-14(8-10)26-16(24-12)2-1-3-17-25-13-7-5-11(19(22)23)9-15(13)27-17/h4-9H,1-3H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.441 g/mol  logS: -4.81107  SlogP: -1.45676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588676  Sterimol/B1: 3.11402  Sterimol/B2: 4.08938  Sterimol/B3: 5.47873
  Sterimol/B4: 6.1717  Sterimol/L: 20.3351 
 
 Surface and Volume Properties
  Accessible surface: 677.962  Positive charged surface: 490.328  Negative charged surface: 187.633  Volume: 348.625
  Hydrophobic surface: 341.394  Hydrophilic surface: 336.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03204843
PUBCHEM-ZINC05117256