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IBS-ZINC04024695

 MMsINC code: MMs01874614
Type: Neutral
Formula: C19H23N2+
SMILES:   [NH+]12C(C3CC(=CCC3C1)C)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C19H22N2/c1-12-6-7-13-11-21-9-8-15-14-4-2-3-5-17(14)20-18(15)19(21)16(13)10-12/h2-6,13,16,19-20H,7-11H2,1H3/p+1/t13-,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -2.90903  SlogP: 2.73157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125398  Sterimol/B1: 2.3694  Sterimol/B2: 2.39187  Sterimol/B3: 5.02122
  Sterimol/B4: 7.69631  Sterimol/L: 14.3587 
 
 Surface and Volume Properties
  Accessible surface: 517.887  Positive charged surface: 380.714  Negative charged surface: 131.804  Volume: 295.5
  Hydrophobic surface: 468.764  Hydrophilic surface: 49.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01874615
IBS-ZINC04024695