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ASINEX-ZINC02425945

 MMsINC code: MMs00271096
Type: Neutral
Formula: C21H29N5OS
SMILES:   s1c2c(ncnc2NCCCN(CC)CC)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C21H29N5OS/c1-5-26(6-2)9-7-8-22-19-18-17(23-13-24-19)15-10-14-12-27-21(3,4)11-16(14)25-20(15)28-18/h10,13H,5-9,11-12H2,1-4H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.563 g/mol  logS: -5.07922  SlogP: 4.50097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236459  Sterimol/B1: 2.29975  Sterimol/B2: 4.97197  Sterimol/B3: 5.15113
  Sterimol/B4: 5.79424  Sterimol/L: 21.6492 
 
 Surface and Volume Properties
  Accessible surface: 709.892  Positive charged surface: 516.838  Negative charged surface: 187.571  Volume: 394.25
  Hydrophobic surface: 501.354  Hydrophilic surface: 208.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00271097
ASINEX-ZINC02425945