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PUBCHEM-ZINC05967539

 MMsINC code: MMs03467257
Type: Neutral
Formula: C23H32N4O+2
SMILES:   O(CC)c1ccc(cc1)CNc1[n+](c2c([nH]1)cccc2)CC[NH+]1CCCCC1
InChI:   InChI=1/C23H30N4O/c1-2-28-20-12-10-19(11-13-20)18-24-23-25-21-8-4-5-9-22(21)27(23)17-16-26-14-6-3-7-15-26/h4-5,8-13H,2-3,6-7,14-18H2,1H3,(H,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.536 g/mol  logS: -4.84554  SlogP: 3.0678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607681  Sterimol/B1: 3.56521  Sterimol/B2: 3.91505  Sterimol/B3: 6.20353
  Sterimol/B4: 8.61334  Sterimol/L: 18.3644 
 
 Surface and Volume Properties
  Accessible surface: 728.868  Positive charged surface: 546.433  Negative charged surface: 182.434  Volume: 403.375
  Hydrophobic surface: 628.012  Hydrophilic surface: 100.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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.