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CHEMBLOCK-ZINC03626562

 MMsINC code: MMs00538878
Type: Neutral
Formula: C17H22N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)NCCCC)N(C)c1ccccc1
InChI:   InChI=1/C17H21N7/c1-3-4-10-19-15-20-16(23(2)14-8-6-5-7-9-14)22-17(21-15)24-12-11-18-13-24/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-43.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.412 g/mol  logS: -5.14505  SlogP: 2.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030195  Sterimol/B1: 2.68547  Sterimol/B2: 3.15598  Sterimol/B3: 4.01891
  Sterimol/B4: 10.5819  Sterimol/L: 15.995 
 
 Surface and Volume Properties
  Accessible surface: 630.419  Positive charged surface: 509.15  Negative charged surface: 121.269  Volume: 331.125
  Hydrophobic surface: 440.055  Hydrophilic surface: 190.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00538879
CHEMBLOCK-ZINC03626562