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PUBCHEM-ZINC05974058

 MMsINC code: MMs03469655
Type: Ionized
Formula: C22H20N8+2
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)-c1cc(ccc1)-c1[nH]c2cc(ccc2n1)C
(=[NH2+])N
InChI:   InChI=1/C22H18N8/c23-19(24)11-4-6-15-17(9-11)29-21(27-15)13-2-1-3-14(8-13)22-28-16-7-5-12(20(25)26)10-18(16)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.458 g/mol  logS: -8.45258  SlogP: -0.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00885905  Sterimol/B1: 2.57121  Sterimol/B2: 2.66473  Sterimol/B3: 2.78342
  Sterimol/B4: 8.23335  Sterimol/L: 22.4524 
 
 Surface and Volume Properties
  Accessible surface: 695.018  Positive charged surface: 460.966  Negative charged surface: 234.051  Volume: 375.5
  Hydrophobic surface: 375.559  Hydrophilic surface: 319.459
 
 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: 0
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Parent related molecule:


MMs03469654
PUBCHEM-ZINC05974058