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ENAMINE-ZINC04123463

 MMsINC code: MMs01531346
Type: Neutral
Formula: C21H26N3+
SMILES:   [NH+]1(CCC(CC1)C)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C21H25N3/c1-15-10-13-24(14-11-15)21(19-9-5-6-12-22-19)20-16(2)23-18-8-4-3-7-17(18)20/h3-9,12,15,21,23H,10-11,13-14H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -3.76728  SlogP: 3.37102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241976  Sterimol/B1: 2.47703  Sterimol/B2: 5.33396  Sterimol/B3: 6.52082
  Sterimol/B4: 6.86308  Sterimol/L: 14.5176 
 
 Surface and Volume Properties
  Accessible surface: 580.114  Positive charged surface: 407.466  Negative charged surface: 171.003  Volume: 343.5
  Hydrophobic surface: 526.035  Hydrophilic surface: 54.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01531347
ENAMINE-ZINC04123463