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CHEMBRIDGE-ZINC04990155

 MMsINC code: MMs00822465
Type: Tautomer
Formula: C22H27N3+2
SMILES:   [NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3/c1-2-7-19(8-3-1)9-6-12-24-13-15-25(16-14-24)18-20-17-23-22-11-5-4-10-21(20)22/h1-11,17,23H,12-16,18H2/p+2/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.479 g/mol  logS: -3.8179  SlogP: 1.4311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601279  Sterimol/B1: 2.47349  Sterimol/B2: 4.54414  Sterimol/B3: 4.81721
  Sterimol/B4: 5.2334  Sterimol/L: 19.9008 
 
 Surface and Volume Properties
  Accessible surface: 640.679  Positive charged surface: 440.714  Negative charged surface: 196.846  Volume: 365
  Hydrophobic surface: 544.735  Hydrophilic surface: 95.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00822464
CHEMBRIDGE-ZINC04990155