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PUBCHEM-ZINC05834502

MMsINC code: MMs03407245

Type: Ionized
Formula: C21H34N4O+2
SMILES:   O=C(NC1=CC(=[N+](C)C)Nc2c1cccc2)C[NH+](CCCC)CCCC
InChI:   InChI=1/C21H32N4O/c1-5-7-13-25(14-8-6-2)16-21(26)23-19-15-20(24(3)4)22-18-12-10-9-11-17(18)19/h9-12,15H,5-8,13-14,16H2,1-4H3,(H,22,23,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.53 g/mol  logS: -4.3796  SlogP: 1.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778985  Sterimol/B1: 2.43403  Sterimol/B2: 3.46036  Sterimol/B3: 4.51316
  Sterimol/B4: 10.373  Sterimol/L: 16.8337 
 
 Surface and Volume Properties
  Accessible surface: 705.8  Positive charged surface: 557.973  Negative charged surface: 147.827  Volume: 393.25
  Hydrophobic surface: 550.657  Hydrophilic surface: 155.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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MMs03407244
PUBCHEM-ZINC05834502