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NCID-ZINC01727083

 MMsINC code: MMs02350714
Type: Neutral
Formula: C26H33N6+
SMILES:   [nH+]1c2c(cc(N)cc2)c(NCCCCCCNc2cc(nc3c2cc(N)cc3)C)cc1C
InChI:   InChI=1/C26H32N6/c1-17-13-25(21-15-19(27)7-9-23(21)31-17)29-11-5-3-4-6-12-30-26-14-18(2)32-24-10-8-20(28)16-22(24)26/h7-10,13-16H,3-6,11-12,27-28H2,1-2H3,(H,29,31)(H,30,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.592 g/mol  logS: -4.80045  SlogP: 5.06774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461187  Sterimol/B1: 1.969  Sterimol/B2: 2.38226  Sterimol/B3: 2.39089
  Sterimol/B4: 9.79581  Sterimol/L: 23.3897 
 
 Surface and Volume Properties
  Accessible surface: 819.314  Positive charged surface: 588.188  Negative charged surface: 221.05  Volume: 450.75
  Hydrophobic surface: 622.456  Hydrophilic surface: 196.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02350715
NCID-ZINC01727083