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ENAMINE-ZINC03338039

 MMsINC code: MMs01381160
Type: Ionized
Formula: C21H26N3OS+
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)C[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H25N3OS/c1-14-15(2)26-21-19(14)20(25)22-18(23-21)13-24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,22,23,25)/p+1

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Potential Energy
Epot(MMFF94)=43.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -5.27535  SlogP: 2.67591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820548  Sterimol/B1: 2.93828  Sterimol/B2: 4.74552  Sterimol/B3: 5.03265
  Sterimol/B4: 5.7393  Sterimol/L: 17.6858 
 
 Surface and Volume Properties
  Accessible surface: 653.049  Positive charged surface: 427.555  Negative charged surface: 225.493  Volume: 367.625
  Hydrophobic surface: 559.934  Hydrophilic surface: 93.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01381159
ENAMINE-ZINC03338039