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NCID-ZINC05208794

 MMsINC code: MMs02449274
Type: Neutral
Formula: C21H40N2+2
SMILES:   [NH+](C)(C)C1CCC2C3C(CCC12C)C1(C([NH+](CCC1)C)CC3)C
InChI:   InChI=1/C21H38N2/c1-20-12-6-14-23(5)19(20)9-7-15-16-8-10-18(22(3)4)21(16,2)13-11-17(15)20/h15-19H,6-14H2,1-5H3/p+2/t15-,16+,17-,18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.565 g/mol  logS: -2.95915  SlogP: 1.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117562  Sterimol/B1: 2.05278  Sterimol/B2: 3.44051  Sterimol/B3: 5.28665
  Sterimol/B4: 6.32494  Sterimol/L: 15.2769 
 
 Surface and Volume Properties
  Accessible surface: 558.572  Positive charged surface: 499.65  Negative charged surface: 58.9224  Volume: 369
  Hydrophobic surface: 461.961  Hydrophilic surface: 96.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 7
 
 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


MMs02449275
NCID-ZINC05208794