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IBS-ZINC02116394

 MMsINC code: MMs01788871
Type: Neutral
Formula: C15H32N2+2
SMILES:   [NH2+](CCC[NH+](C)C)C/1CCCC\C\1=C\C(C)C
InChI:   InChI=1/C15H30N2/c1-13(2)12-14-8-5-6-9-15(14)16-10-7-11-17(3)4/h12-13,15-16H,5-11H2,1-4H3/p+2/b14-12-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.435 g/mol  logS: -2.22454  SlogP: 0.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105588  Sterimol/B1: 2.10471  Sterimol/B2: 3.13204  Sterimol/B3: 4.72065
  Sterimol/B4: 7.32621  Sterimol/L: 14.7564 
 
 Surface and Volume Properties
  Accessible surface: 530.354  Positive charged surface: 464.765  Negative charged surface: 65.5887  Volume: 294.5
  Hydrophobic surface: 413.491  Hydrophilic surface: 116.863
 
 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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Ions/Tautomers related molecules


MMs01788872
IBS-ZINC02116394