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ENAMINE-ZINC03218723

 MMsINC code: MMs01312009
Type: Neutral
Formula: C20H25N2S+
SMILES:   s1c2c([n+](C)c1C=C1C=C(N(CCCC)C(=C1)C)C)cccc2
InChI:   InChI=1/C20H25N2S/c1-5-6-11-22-15(2)12-17(13-16(22)3)14-20-21(4)18-9-7-8-10-19(18)23-20/h7-10,12-14H,5-6,11H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.5 g/mol  logS: -4.50879  SlogP: 5.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076456  Sterimol/B1: 2.2509  Sterimol/B2: 3.05338  Sterimol/B3: 6.29276
  Sterimol/B4: 6.84162  Sterimol/L: 17.2588 
 
 Surface and Volume Properties
  Accessible surface: 607.8  Positive charged surface: 393.911  Negative charged surface: 207.685  Volume: 336.625
  Hydrophobic surface: 542.545  Hydrophilic surface: 65.255
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.