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NCID-ZINC06041665

 MMsINC code: MMs02519845
Type: Neutral
Formula: C17H18ClN2+
SMILES:   Clc1cc2[nH+]c3c(C4CC(=CC(C4)C3)C)c(N)c2cc1
InChI:   InChI=1/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/p+1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.798 g/mol  logS: -4.10271  SlogP: 3.88547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187602  Sterimol/B1: 2.08977  Sterimol/B2: 3.51408  Sterimol/B3: 5.15625
  Sterimol/B4: 6.39745  Sterimol/L: 13.8668 
 
 Surface and Volume Properties
  Accessible surface: 495.369  Positive charged surface: 313.038  Negative charged surface: 176.779  Volume: 275.625
  Hydrophobic surface: 417.952  Hydrophilic surface: 77.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs02519846
NCID-ZINC06041665