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ENAMINE-ZINC03214926

 MMsINC code: MMs01309214
Type: Neutral
Formula: C21H25N2OS+
SMILES:   s1c2c([n+](C)c1C=C1C=C(N(CC3OCCC3)C(=C1)C)C)cccc2
InChI:   InChI=1/C21H25N2OS/c1-15-11-17(12-16(2)23(15)14-18-7-6-10-24-18)13-21-22(3)19-8-4-5-9-20(19)25-21/h4-5,8-9,11-13,18H,6-7,10,14H2,1-3H3/q+1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -4.15961  SlogP: 4.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780011  Sterimol/B1: 2.42801  Sterimol/B2: 4.14574  Sterimol/B3: 4.4123
  Sterimol/B4: 8.09532  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 613.459  Positive charged surface: 417.33  Negative charged surface: 190.727  Volume: 353.75
  Hydrophobic surface: 573.34  Hydrophilic surface: 40.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.