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IBS-ZINC02590373

 MMsINC code: MMs01869622
Type: Tautomer
Formula: C19H31N3+2
SMILES:   [NH2+](CC[NH+](CC)CC)C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C19H29N3/c1-4-22(5-2)12-11-20-18-8-6-7-15-16-13-14(3)9-10-17(16)21-19(15)18/h9-10,13,18,20-21H,4-8,11-12H2,1-3H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -3.13306  SlogP: 1.43729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750863  Sterimol/B1: 2.23161  Sterimol/B2: 4.34818  Sterimol/B3: 5.87198
  Sterimol/B4: 6.62321  Sterimol/L: 18.2359 
 
 Surface and Volume Properties
  Accessible surface: 621.665  Positive charged surface: 472.814  Negative charged surface: 143.014  Volume: 339.25
  Hydrophobic surface: 520.308  Hydrophilic surface: 101.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01869621
IBS-ZINC02590373