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PUBCHEM-ZINC06140352

 MMsINC code: MMs03561631
Type: Neutral
Formula: C23H23N4O2+
SMILES:   O=C(C(=O)Nc1cc2[nH]c[n+](c2cc1)C1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N4O2/c28-22(18-13-24-19-9-5-4-8-17(18)19)23(29)26-15-10-11-21-20(12-15)25-14-27(21)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7H2,(H2,24,26,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.463 g/mol  logS: -5.73658  SlogP: 4.3588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233466  Sterimol/B1: 3.12122  Sterimol/B2: 3.205  Sterimol/B3: 3.89512
  Sterimol/B4: 5.43438  Sterimol/L: 22.092 
 
 Surface and Volume Properties
  Accessible surface: 662.437  Positive charged surface: 433.718  Negative charged surface: 222.198  Volume: 372.125
  Hydrophobic surface: 490.046  Hydrophilic surface: 172.391
 
 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.