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ASINEX-ZINC04856029

 MMsINC code: MMs00384803
Type: Neutral
Formula: C20H25N5O2S
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1nnc(n1CCCC)-c1occc1
InChI:   InChI=1/C20H25N5O2S/c1-4-5-12-25-19(17-7-6-13-27-17)22-23-20(25)28-14-18(26)21-15-8-10-16(11-9-15)24(2)3/h6-11,13H,4-5,12,14H2,1-3H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -6.72168  SlogP: 4.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133633  Sterimol/B1: 2.21683  Sterimol/B2: 2.43501  Sterimol/B3: 3.72941
  Sterimol/B4: 9.333  Sterimol/L: 21.8574 
 
 Surface and Volume Properties
  Accessible surface: 717.28  Positive charged surface: 476.538  Negative charged surface: 240.742  Volume: 388
  Hydrophobic surface: 582.356  Hydrophilic surface: 134.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.