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ENAMINE-ZINC04501115

 MMsINC code: MMs01543582
Type: Neutral
Formula: C22H25N5O2S
SMILES:   S(C(C(=O)Nc1ccc(N2CCOCC2)cc1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C22H25N5O2S/c1-16-5-3-4-6-20(16)27-15-23-25-22(27)30-17(2)21(28)24-18-7-9-19(10-8-18)26-11-13-29-14-12-26/h3-10,15,17H,11-14H2,1-2H3,(H,24,28)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=195.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -6.02739  SlogP: 3.53162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358299  Sterimol/B1: 2.24695  Sterimol/B2: 4.2961  Sterimol/B3: 5.6206
  Sterimol/B4: 6.55425  Sterimol/L: 19.6505 
 
 Surface and Volume Properties
  Accessible surface: 703.482  Positive charged surface: 458.318  Negative charged surface: 245.164  Volume: 401.25
  Hydrophobic surface: 571.819  Hydrophilic surface: 131.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.