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CHEMBRIDGE-ZINC01189482

 MMsINC code: MMs00684379
Type: Neutral
Formula: C21H40N2+2
SMILES:   [NH+]12C(CCC1)C([NH+](CC2)C1CCC(CC1)CC)C1CCCCC1
InChI:   InChI=1/C21H38N2/c1-2-17-10-12-19(13-11-17)23-16-15-22-14-6-9-20(22)21(23)18-7-4-3-5-8-18/h17-21H,2-16H2,1H3/p+2/t17-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.565 g/mol  logS: -4.71471  SlogP: 1.8499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190305  Sterimol/B1: 2.47048  Sterimol/B2: 5.27482  Sterimol/B3: 5.65295
  Sterimol/B4: 6.09687  Sterimol/L: 14.5623 
 
 Surface and Volume Properties
  Accessible surface: 594.11  Positive charged surface: 509.46  Negative charged surface: 84.6493  Volume: 367.5
  Hydrophobic surface: 547.388  Hydrophilic surface: 46.722
 
 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


MMs00684380
CHEMBRIDGE-ZINC01189482