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NCID-ZINC01865491

 MMsINC code: MMs02374967
Type: Neutral
Formula: C23H26N7+
SMILES:   [NH+](CCCNc1nc(nc2nc(c(nc12)-c1ccccc1)-c1ccccc1)N)(C)C
InChI:   InChI=1/C23H25N7/c1-30(2)15-9-14-25-21-20-22(29-23(24)28-21)27-19(17-12-7-4-8-13-17)18(26-20)16-10-5-3-6-11-16/h3-8,10-13H,9,14-15H2,1-2H3,(H3,24,25,27,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.51 g/mol  logS: -6.11997  SlogP: 2.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398352  Sterimol/B1: 2.28987  Sterimol/B2: 4.43908  Sterimol/B3: 5.06292
  Sterimol/B4: 9.32133  Sterimol/L: 19.6386 
 
 Surface and Volume Properties
  Accessible surface: 733.825  Positive charged surface: 544.488  Negative charged surface: 186.193  Volume: 403.625
  Hydrophobic surface: 513.01  Hydrophilic surface: 220.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02374968
NCID-ZINC01865491