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NCID-ZINC04721815

 MMsINC code: MMs02397247
Type: Tautomer
Formula: C16H34N2+2
SMILES:   [NH+]1(CCCC[NH+]2C(CCC2C)C)C(CCC1C)C
InChI:   InChI=1/C16H32N2/c1-13-7-8-14(2)17(13)11-5-6-12-18-15(3)9-10-16(18)4/h13-16H,5-12H2,1-4H3/p+2/t13-,14-,15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.462 g/mol  logS: -2.15468  SlogP: 0.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109745  Sterimol/B1: 2.19885  Sterimol/B2: 3.36106  Sterimol/B3: 5.8657
  Sterimol/B4: 5.89146  Sterimol/L: 14.6845 
 
 Surface and Volume Properties
  Accessible surface: 555.563  Positive charged surface: 452.142  Negative charged surface: 103.422  Volume: 305
  Hydrophobic surface: 463.587  Hydrophilic surface: 91.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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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MMs02397246
NCID-ZINC04721815