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PUBCHEM-ZINC06071768

 MMsINC code: MMs03524623
Type: Neutral
Formula: C20H23N6O+
SMILES:   O(Cc1n(c2[n+](c1)c(ccc2)C)C)c1ccc(cc1)\C=N\NC=1NCCN=1
InChI:   InChI=1/C20H23N6O/c1-15-4-3-5-19-25(2)17(13-26(15)19)14-27-18-8-6-16(7-9-18)12-23-24-20-21-10-11-22-20/h3-9,12-13H,10-11,14H2,1-2H3,(H2,21,22,24)/q+1/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.445 g/mol  logS: -4.2317  SlogP: 2.15952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480468  Sterimol/B1: 2.50619  Sterimol/B2: 2.51244  Sterimol/B3: 2.89239
  Sterimol/B4: 7.4174  Sterimol/L: 21.519 
 
 Surface and Volume Properties
  Accessible surface: 683.543  Positive charged surface: 518.413  Negative charged surface: 165.131  Volume: 362.25
  Hydrophobic surface: 510.776  Hydrophilic surface: 172.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.