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CHEMDIV-ZINC02458547

 MMsINC code: MMs00876515
Type: Neutral
Formula: C26H26N5+
SMILES:   [NH+]1(CCN(CC1)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1)CCC#N
InChI:   InChI=1/C26H25N5/c27-11-3-13-30-14-16-31(17-15-30)23-8-6-22(7-9-23)29-25-10-12-28-26-19-21-5-2-1-4-20(21)18-24(25)26/h1-2,4-10,12,18-19H,3,13-17H2,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.529 g/mol  logS: -5.68066  SlogP: 3.75018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377005  Sterimol/B1: 2.4775  Sterimol/B2: 2.68293  Sterimol/B3: 4.63338
  Sterimol/B4: 8.00528  Sterimol/L: 24.0354 
 
 Surface and Volume Properties
  Accessible surface: 728.917  Positive charged surface: 485.663  Negative charged surface: 225.953  Volume: 421.875
  Hydrophobic surface: 581.792  Hydrophilic surface: 147.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00876516
CHEMDIV-ZINC02458547