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PUBCHEM-ZINC05974296

 MMsINC code: MMs03469958
Type: Ionized
Formula: C20H24N8+2
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)CCCCc1[nH]c2cc(ccc2n1)C(=[NH2+]
)N
InChI:   InChI=1/C20H22N8/c21-19(22)11-5-7-13-15(9-11)27-17(25-13)3-1-2-4-18-26-14-8-6-12(20(23)24)10-16(14)28-18/h5-10H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.468 g/mol  logS: -5.01284  SlogP: -1.06666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193313  Sterimol/B1: 3.22588  Sterimol/B2: 3.32095  Sterimol/B3: 3.50485
  Sterimol/B4: 5.19117  Sterimol/L: 23.6259 
 
 Surface and Volume Properties
  Accessible surface: 702.685  Positive charged surface: 519.881  Negative charged surface: 182.804  Volume: 367.875
  Hydrophobic surface: 367.831  Hydrophilic surface: 334.854
 
 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:


MMs03469957
PUBCHEM-ZINC05974296