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CHEMBRIDGE-ZINC02862392

 MMsINC code: MMs00728697
Type: Neutral
Formula: C20H27N4+
SMILES:   [nH+]1c2c(n(CCCC)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C20H26N4/c1-4-5-14-24-19-9-7-6-8-18(19)22-20(24)21-15-16-10-12-17(13-11-16)23(2)3/h6-13H,4-5,14-15H2,1-3H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -4.81191  SlogP: 4.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625833  Sterimol/B1: 2.47621  Sterimol/B2: 3.09802  Sterimol/B3: 4.16908
  Sterimol/B4: 10.0403  Sterimol/L: 18.0649 
 
 Surface and Volume Properties
  Accessible surface: 650.36  Positive charged surface: 488.371  Negative charged surface: 161.988  Volume: 350
  Hydrophobic surface: 572.043  Hydrophilic surface: 78.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00728698
CHEMBRIDGE-ZINC02862392