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CHEMDIV-ZINC02440454

 MMsINC code: MMs00875639
Type: Neutral
Formula: C20H30N6+2
SMILES:   [NH+]=1C[NH+](CNC=1Nc1nc(c2cc(ccc2n1)CC)C)C1CCCCC1
InChI:   InChI=1/C20H28N6/c1-3-15-9-10-18-17(11-15)14(2)23-20(24-18)25-19-21-12-26(13-22-19)16-7-5-4-6-8-16/h9-11,16H,3-8,12-13H2,1-2H3,(H2,21,22,23,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-125.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.502 g/mol  logS: -5.05686  SlogP: 0.08489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268824  Sterimol/B1: 2.37261  Sterimol/B2: 2.39919  Sterimol/B3: 4.33934
  Sterimol/B4: 8.02708  Sterimol/L: 18.8782 
 
 Surface and Volume Properties
  Accessible surface: 651.664  Positive charged surface: 507.691  Negative charged surface: 138.565  Volume: 365.875
  Hydrophobic surface: 514.733  Hydrophilic surface: 136.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs00875640
CHEMDIV-ZINC02440454