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PUBCHEM-ZINC05499380

 MMsINC code: MMs03287777
Type: Ionized
Formula: C22H30N4+2
SMILES:   [NH+](CC[NH+]1CCc2c([nH]c3c2cccc3)C1c1cccnc1)(CC)CC
InChI:   InChI=1/C22H28N4/c1-3-25(4-2)14-15-26-13-11-19-18-9-5-6-10-20(18)24-21(19)22(26)17-8-7-12-23-16-17/h5-10,12,16,22,24H,3-4,11,13-15H2,1-2H3/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.51 g/mol  logS: -2.89631  SlogP: 1.11347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573888  Sterimol/B1: 2.24236  Sterimol/B2: 2.91929  Sterimol/B3: 4.21289
  Sterimol/B4: 9.62417  Sterimol/L: 17.2211 
 
 Surface and Volume Properties
  Accessible surface: 654.143  Positive charged surface: 475.898  Negative charged surface: 173.022  Volume: 380.25
  Hydrophobic surface: 551.877  Hydrophilic surface: 102.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03287776
PUBCHEM-ZINC05499380