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PUBCHEM-ZINC06495197

 MMsINC code: MMs03767800
Type: Ionized
Formula: C17H33N2+
SMILES:   [NH2+]1C2C(CCC3C2NCC(C)C3C)C(C)C(C)C1C
InChI:   InChI=1/C17H32N2/c1-9-8-18-16-14(10(9)2)6-7-15-12(4)11(3)13(5)19-17(15)16/h9-19H,6-8H2,1-5H3/p+1/t9-,10+,11+,12-,13+,14+,15-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.465 g/mol  logS: -2.67102  SlogP: 1.8629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189703  Sterimol/B1: 3.43019  Sterimol/B2: 3.54348  Sterimol/B3: 4.37389
  Sterimol/B4: 5.5754  Sterimol/L: 13.6037 
 
 Surface and Volume Properties
  Accessible surface: 481.908  Positive charged surface: 391.904  Negative charged surface: 90.0039  Volume: 302.875
  Hydrophobic surface: 368.659  Hydrophilic surface: 113.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 9
 
 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:


MMs03767799
PUBCHEM-ZINC06495197