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PEAKDALE-ZINC01740436

 MMsINC code: MMs02614812
Type: Neutral
Formula: C26H37N4+
SMILES:   [NH+]1(Cc2c(nc(nc2N2CCCCCC2)-c2ccccc2)CC1)CC1CCCCC1
InChI:   InChI=1/C26H36N4/c1-2-10-17-30(16-9-1)26-23-20-29(19-21-11-5-3-6-12-21)18-15-24(23)27-25(28-26)22-13-7-4-8-14-22/h4,7-8,13-14,21H,1-3,5-6,9-12,15-20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.61 g/mol  logS: -6.52621  SlogP: 4.31167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911626  Sterimol/B1: 3.6125  Sterimol/B2: 3.95266  Sterimol/B3: 4.46211
  Sterimol/B4: 8.36662  Sterimol/L: 18.8364 
 
 Surface and Volume Properties
  Accessible surface: 711.729  Positive charged surface: 545.25  Negative charged surface: 160.509  Volume: 434.875
  Hydrophobic surface: 663.604  Hydrophilic surface: 48.125
 
 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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Ions/Tautomers related molecules


MMs02614813
PEAKDALE-ZINC01740436