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CHEMBRIDGE-ZINC02498295

 MMsINC code: MMs00711725
Type: Tautomer
Formula: C17H32N2+2
SMILES:   [NH+](CC[NH+](CCC(C)c1ccccc1)C)(CC)CC
InChI:   InChI=1/C17H30N2/c1-5-19(6-2)15-14-18(4)13-12-16(3)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3/p+2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.457 g/mol  logS: -2.53832  SlogP: 0.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731021  Sterimol/B1: 2.36452  Sterimol/B2: 3.67793  Sterimol/B3: 4.00429
  Sterimol/B4: 6.93772  Sterimol/L: 17.9429 
 
 Surface and Volume Properties
  Accessible surface: 594.018  Positive charged surface: 454.619  Negative charged surface: 139.399  Volume: 322.125
  Hydrophobic surface: 480.889  Hydrophilic surface: 113.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00711724
CHEMBRIDGE-ZINC02498295