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CHEMBLOCK-ZINC04535513

 MMsINC code: MMs00555546
Type: Neutral
Formula: C23H32N2+2
SMILES:   [NH+]1(CC2(CCC1)CCC[NH+](C2)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C23H30N2/c1-3-9-21(10-4-1)17-24-15-7-13-23(19-24)14-8-16-25(20-23)18-22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-20H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.523 g/mol  logS: -3.92899  SlogP: 2.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11885  Sterimol/B1: 2.46132  Sterimol/B2: 4.06741  Sterimol/B3: 4.17331
  Sterimol/B4: 7.39336  Sterimol/L: 17.401 
 
 Surface and Volume Properties
  Accessible surface: 628.007  Positive charged surface: 449.565  Negative charged surface: 178.442  Volume: 375.5
  Hydrophobic surface: 597.059  Hydrophilic surface: 30.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00555547
CHEMBLOCK-ZINC04535513