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PUBCHEM-ZINC05117258

 MMsINC code: MMs03204846
Type: Ionized
Formula: C18H20N8+2
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)CCc1[nH]c2cc(ccc2n1)C(=[NH2+])N
InChI:   InChI=1/C18H18N8/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16/h1-4,7-8H,5-6H2,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.414 g/mol  logS: -4.6093  SlogP: -1.84686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174804  Sterimol/B1: 2.96255  Sterimol/B2: 3.03906  Sterimol/B3: 3.13224
  Sterimol/B4: 6.09276  Sterimol/L: 21.6659 
 
 Surface and Volume Properties
  Accessible surface: 646.372  Positive charged surface: 464.432  Negative charged surface: 181.94  Volume: 331.75
  Hydrophobic surface: 311.873  Hydrophilic surface: 334.499
 
 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:


MMs03204845
PUBCHEM-ZINC05117258