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PUBCHEM-ZINC06683715

 MMsINC code: MMs03838460
Type: Neutral
Formula: C22H23N6O2+
SMILES:   O=C(NNC(=O)Cc1[n+](c2c([nH]1)cccc2)C)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C22H22N6O2/c1-14-12-15(2)28(26-14)17-10-8-16(9-11-17)22(30)25-24-21(29)13-20-23-18-6-4-5-7-19(18)27(20)3/h4-12H,13H2,1-3H3,(H2,24,25,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.466 g/mol  logS: -4.5467  SlogP: 2.15781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411367  Sterimol/B1: 2.26395  Sterimol/B2: 3.39879  Sterimol/B3: 5.37126
  Sterimol/B4: 8.14737  Sterimol/L: 21.3469 
 
 Surface and Volume Properties
  Accessible surface: 719.252  Positive charged surface: 450.259  Negative charged surface: 268.994  Volume: 388.5
  Hydrophobic surface: 539.767  Hydrophilic surface: 179.485
 
 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.