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NCID-ZINC05208792

 MMsINC code: MMs02449270
Type: Neutral
Formula: C18H34N2+2
SMILES:   [NH2+]1C2CCC3C4CCC([NH3+])C4(CCC3C2(CCC1)C)C
InChI:   InChI=1/C18H32N2/c1-17-10-8-14-12(13(17)5-6-15(17)19)4-7-16-18(14,2)9-3-11-20-16/h12-16,20H,3-11,19H2,1-2H3/p+2/t12-,13+,14+,15+,16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.484 g/mol  logS: -2.62167  SlogP: 1.5653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130376  Sterimol/B1: 2.09811  Sterimol/B2: 3.92481  Sterimol/B3: 4.73691
  Sterimol/B4: 4.90849  Sterimol/L: 14.5101 
 
 Surface and Volume Properties
  Accessible surface: 500.173  Positive charged surface: 434.796  Negative charged surface: 65.3771  Volume: 312.125
  Hydrophobic surface: 383.846  Hydrophilic surface: 116.327
 
 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


MMs02449271
NCID-ZINC05208792