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PUBCHEM-ZINC05139299

 MMsINC code: MMs03211284
Type: Neutral
Formula: C26H31N4+
SMILES:   [n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)CCCN(CC)CC
InChI:   InChI=1/C26H30N4/c1-3-29(4-2)15-8-16-30-25-18-21(28)12-14-23(25)22-13-11-20(27)17-24(22)26(30)19-9-6-5-7-10-19/h5-7,9-14,17-18,28H,3-4,8,15-16,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.562 g/mol  logS: -6.31194  SlogP: 5.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129501  Sterimol/B1: 2.20237  Sterimol/B2: 6.064  Sterimol/B3: 6.8256
  Sterimol/B4: 8.25311  Sterimol/L: 15.3621 
 
 Surface and Volume Properties
  Accessible surface: 685.528  Positive charged surface: 471.346  Negative charged surface: 200.781  Volume: 417.5
  Hydrophobic surface: 511.157  Hydrophilic surface: 174.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03211285
PUBCHEM-ZINC05139299