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NCID-ZINC01651985

 MMsINC code: MMs02291267
Type: Neutral
Formula: C24H28N7+
SMILES:   [NH+](CCNc1nc(N)c2nc(c(nc2n1)-c1ccccc1)-c1ccccc1)(CC)CC
InChI:   InChI=1/C24H27N7/c1-3-31(4-2)16-15-26-24-29-22(25)21-23(30-24)28-20(18-13-9-6-10-14-18)19(27-21)17-11-7-5-8-12-17/h5-14H,3-4,15-16H2,1-2H3,(H3,25,26,28,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.537 g/mol  logS: -6.57262  SlogP: 2.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396038  Sterimol/B1: 2.47591  Sterimol/B2: 3.78287  Sterimol/B3: 5.01046
  Sterimol/B4: 7.98169  Sterimol/L: 19.5788 
 
 Surface and Volume Properties
  Accessible surface: 751.445  Positive charged surface: 525.414  Negative charged surface: 222.472  Volume: 422.625
  Hydrophobic surface: 532.628  Hydrophilic surface: 218.817
 
 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


MMs02291268
NCID-ZINC01651985