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ASINEX-ZINC00779512

 MMsINC code: MMs00159361
Type: Ionized
Formula: C21H30N5OS+
SMILES:   s1c2c(nc(nc2NCC[NH+](CC)CC)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C21H29N5OS/c1-6-26(7-2)9-8-22-19-18-17(23-13(3)24-19)15-10-14-12-27-21(4,5)11-16(14)25-20(15)28-18/h10H,6-9,11-12H2,1-5H3,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.571 g/mol  logS: -4.84535  SlogP: 3.00219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345333  Sterimol/B1: 2.03993  Sterimol/B2: 2.31343  Sterimol/B3: 5.36416
  Sterimol/B4: 8.58219  Sterimol/L: 20.8917 
 
 Surface and Volume Properties
  Accessible surface: 722.489  Positive charged surface: 523.474  Negative charged surface: 193.35  Volume: 400.375
  Hydrophobic surface: 536.122  Hydrophilic surface: 186.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00159360
ASINEX-ZINC00779512