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PUBCHEM-ZINC03009533

MMsINC code: MMs02979335

Type: Ionized
Formula: C21H25N4+
SMILES:   [NH+]1(CCN(CC1)Cn1c2c(nc1)cccc2)C\C=C\c1ccccc1
InChI:   InChI=1/C21H24N4/c1-2-7-19(8-3-1)9-6-12-23-13-15-24(16-14-23)18-25-17-22-20-10-4-5-11-21(20)25/h1-11,17H,12-16,18H2/p+1/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.7516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -3.59804  SlogP: 2.1741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768465  Sterimol/B1: 3.05902  Sterimol/B2: 4.21227  Sterimol/B3: 4.33759
  Sterimol/B4: 6.52896  Sterimol/L: 18.7881 
 
 Surface and Volume Properties
  Accessible surface: 634.544  Positive charged surface: 440.349  Negative charged surface: 194.195  Volume: 353.75
  Hydrophobic surface: 566.993  Hydrophilic surface: 67.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs02979334
PUBCHEM-ZINC03009533