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PUBCHEM-ZINC05789806

 MMsINC code: MMs03386127
Type: Neutral
Formula: C20H23N6O2+
SMILES:   O(C(=O)c1c2nc3c(nc2n(CCC[n+]2cc[nH]c2)c1N)cccc3)C(C)C
InChI:   InChI=1/C20H22N6O2/c1-13(2)28-20(27)16-17-19(24-15-7-4-3-6-14(15)23-17)26(18(16)21)10-5-9-25-11-8-22-12-25/h3-4,6-8,11-13H,5,9-10H2,1-2H3,(H2,21,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.444 g/mol  logS: -4.08465  SlogP: 2.9706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123495  Sterimol/B1: 1.99964  Sterimol/B2: 3.96721  Sterimol/B3: 4.03602
  Sterimol/B4: 12.0085  Sterimol/L: 15.4952 
 
 Surface and Volume Properties
  Accessible surface: 677.46  Positive charged surface: 491.973  Negative charged surface: 185.487  Volume: 366.125
  Hydrophobic surface: 424.857  Hydrophilic surface: 252.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.