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IBS-ZINC04026702

 MMsINC code: MMs01875041
Type: Neutral
Formula: C19H23N2+
SMILES:   [NH+]12C(C3C(CC=CC3)C1)c1[nH]c3c(c1CC2C)cccc3
InChI:   InChI=1/C19H22N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-5,8-9,12-14,19-20H,6-7,10-11H2,1H3/p+1/t12-,13-,14+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -2.90584  SlogP: 2.72997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839375  Sterimol/B1: 2.28534  Sterimol/B2: 2.43329  Sterimol/B3: 4.2783
  Sterimol/B4: 8.55696  Sterimol/L: 14.3916 
 
 Surface and Volume Properties
  Accessible surface: 505.85  Positive charged surface: 356.199  Negative charged surface: 144.799  Volume: 296
  Hydrophobic surface: 430.182  Hydrophilic surface: 75.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs01875042
IBS-ZINC04026702