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CHEMBRIDGE-ZINC01229380

 MMsINC code: MMs00691892
Type: Tautomer
Formula: C20H32N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C20H30N2/c1-18-9-11-20(12-10-18)22-16-14-21(15-17-22)13-5-8-19-6-3-2-4-7-19/h2-8,18,20H,9-17H2,1H3/p+2/b8-5+/t18-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -3.74646  SlogP: 1.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476163  Sterimol/B1: 2.84454  Sterimol/B2: 4.37858  Sterimol/B3: 4.65676
  Sterimol/B4: 4.83301  Sterimol/L: 19.1288 
 
 Surface and Volume Properties
  Accessible surface: 612.736  Positive charged surface: 470.852  Negative charged surface: 141.883  Volume: 346.375
  Hydrophobic surface: 548.875  Hydrophilic surface: 63.861
 
 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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Parent related molecule:


MMs00691891
CHEMBRIDGE-ZINC01229380