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NCID-ZINC05390216

 MMsINC code: MMs02458226
Type: Neutral
Formula: C20H21N2S+
SMILES:   s1c2c([n+](C)c1\C=C\c1ccc(N3CCCC3)cc1)cccc2
InChI:   InChI=1/C20H21N2S/c1-21-18-6-2-3-7-19(18)23-20(21)13-10-16-8-11-17(12-9-16)22-14-4-5-15-22/h2-3,6-13H,4-5,14-15H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.4985  SlogP: 4.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138409  Sterimol/B1: 2.00446  Sterimol/B2: 2.52566  Sterimol/B3: 3.63524
  Sterimol/B4: 6.37817  Sterimol/L: 19.2681 
 
 Surface and Volume Properties
  Accessible surface: 580.85  Positive charged surface: 370.787  Negative charged surface: 210.064  Volume: 324
  Hydrophobic surface: 532.116  Hydrophilic surface: 48.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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: no related molecules available.