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PUBCHEM-ZINC05663964

 MMsINC code: MMs03339588
Type: Neutral
Formula: C23H22N5O+
SMILES:   O=C(NN\C(=C\c1ccccc1)\C)C[n+]1c2c([nH]c1-c1ncccc1)cccc2
InChI:   InChI=1/C23H21N5O/c1-17(15-18-9-3-2-4-10-18)26-27-22(29)16-28-21-13-6-5-11-19(21)25-23(28)20-12-7-8-14-24-20/h2-15H,16H2,1H3,(H2,24,25,26,27,29)/p+1/b17-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.463 g/mol  logS: -5.28701  SlogP: 3.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254367  Sterimol/B1: 1.969  Sterimol/B2: 6.15629  Sterimol/B3: 7.3544
  Sterimol/B4: 8.91512  Sterimol/L: 15.0052 
 
 Surface and Volume Properties
  Accessible surface: 682.239  Positive charged surface: 414.738  Negative charged surface: 267.501  Volume: 379
  Hydrophobic surface: 598.231  Hydrophilic surface: 84.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.