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CHEMBRIDGE-ZINC04553809

 MMsINC code: MMs00771533
Type: Neutral
Formula: C21H36N2+2
SMILES:   [NH+](Cc1ccccc1)(CC)C1CC[NH+](CC1)C1CC(CCC1)C
InChI:   InChI=1/C21H34N2/c1-3-22(17-19-9-5-4-6-10-19)20-12-14-23(15-13-20)21-11-7-8-18(2)16-21/h4-6,9-10,18,20-21H,3,7-8,11-17H2,1-2H3/p+2/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.533 g/mol  logS: -3.97139  SlogP: 1.9838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110082  Sterimol/B1: 2.54628  Sterimol/B2: 3.69114  Sterimol/B3: 3.92893
  Sterimol/B4: 9.23296  Sterimol/L: 15.7692 
 
 Surface and Volume Properties
  Accessible surface: 623.77  Positive charged surface: 474.983  Negative charged surface: 148.787  Volume: 367.25
  Hydrophobic surface: 560.935  Hydrophilic surface: 62.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs00771534
CHEMBRIDGE-ZINC04553809