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PUBCHEM-ZINC06172859

 MMsINC code: MMs03579603
Type: Neutral
Formula: C19H22N5O+
SMILES:   O(CCCC)c1ccc(cc1)C1[n+]2c3c([nH]c2NC(=N1)N)cccc3
InChI:   InChI=1/C19H21N5O/c1-2-3-12-25-14-10-8-13(9-11-14)17-22-18(20)23-19-21-15-6-4-5-7-16(15)24(17)19/h4-11,17H,2-3,12H2,1H3,(H3,20,21,22,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -5.41206  SlogP: 3.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892738  Sterimol/B1: 2.77571  Sterimol/B2: 5.26528  Sterimol/B3: 6.15901
  Sterimol/B4: 6.30304  Sterimol/L: 16.1782 
 
 Surface and Volume Properties
  Accessible surface: 611.936  Positive charged surface: 433.203  Negative charged surface: 178.733  Volume: 330.5
  Hydrophobic surface: 419.789  Hydrophilic surface: 192.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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.