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CHEMBRIDGE-ZINC04744493

 MMsINC code: MMs00782418
Type: Tautomer
Formula: C19H34N3+3
SMILES:   [NH+]1(CC[NH+](CC1)CC)C1CC[NH+](CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C19H31N3/c1-3-20-11-13-22(14-12-20)19-7-9-21(10-8-19)16-18-6-4-5-17(2)15-18/h4-6,15,19H,3,7-14,16H2,1-2H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.502 g/mol  logS: -2.48129  SlogP: -1.38798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569065  Sterimol/B1: 3.29046  Sterimol/B2: 4.04303  Sterimol/B3: 4.66904
  Sterimol/B4: 5.00252  Sterimol/L: 19.2963 
 
 Surface and Volume Properties
  Accessible surface: 615.408  Positive charged surface: 501.817  Negative charged surface: 113.591  Volume: 351
  Hydrophobic surface: 531.1  Hydrophilic surface: 84.308
 
 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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Parent related molecule:


MMs00782417
CHEMBRIDGE-ZINC04744493