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ASINEX-ZINC02341646

 MMsINC code: MMs00269521
Type: Neutral
Formula: C20H25N5O3S
SMILES:   S1C2(N(N=C1NC(=O)C)C(=O)C)c1c(N(CCN3CCCCC3)C2=O)cccc1
InChI:   InChI=1/C20H25N5O3S/c1-14(26)21-19-22-25(15(2)27)20(29-19)16-8-4-5-9-17(16)24(18(20)28)13-12-23-10-6-3-7-11-23/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,21,22,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.518 g/mol  logS: -4.35593  SlogP: 1.9858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947755  Sterimol/B1: 2.54521  Sterimol/B2: 3.22174  Sterimol/B3: 6.14047
  Sterimol/B4: 8.38833  Sterimol/L: 19.1491 
 
 Surface and Volume Properties
  Accessible surface: 671.669  Positive charged surface: 442.235  Negative charged surface: 229.434  Volume: 384.25
  Hydrophobic surface: 526.95  Hydrophilic surface: 144.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00269522
ASINEX-ZINC02341646