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CHEMBRIDGE-ZINC00754448

 MMsINC code: MMs00643464
Type: Neutral
Formula: C20H26N5S+
SMILES:   S(CC[NH+](CC)CC)c1nnc(n1-c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C20H25N5S/c1-3-24(4-2)15-16-26-20-23-22-19(21-17-11-7-5-8-12-17)25(20)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3,(H,21,22)/p+1

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Potential Energy
Epot(MMFF94)=89.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.529 g/mol  logS: -6.07437  SlogP: 3.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429617  Sterimol/B1: 2.05261  Sterimol/B2: 4.91694  Sterimol/B3: 5.38962
  Sterimol/B4: 8.56413  Sterimol/L: 19.231 
 
 Surface and Volume Properties
  Accessible surface: 680.717  Positive charged surface: 424.316  Negative charged surface: 256.401  Volume: 377.5
  Hydrophobic surface: 540.567  Hydrophilic surface: 140.15
 
 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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Ions/Tautomers related molecules


MMs00643465
CHEMBRIDGE-ZINC00754448