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ASINEX-ZINC04169565

 MMsINC code: MMs00314412
Type: Ionized
Formula: C20H22N5O-
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(Cc1ccc(cc1)CC)c1nnn[n-]1
InChI:   InChI=1/C20H23N5O/c1-4-15-6-8-16(9-7-15)12-18(19-22-24-25-23-19)20(26)21-17-10-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H2,21,22,23,24,25,26)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -4.86404  SlogP: 2.97298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448417  Sterimol/B1: 3.15551  Sterimol/B2: 3.58783  Sterimol/B3: 4.59437
  Sterimol/B4: 5.90049  Sterimol/L: 20.0481 
 
 Surface and Volume Properties
  Accessible surface: 632.915  Positive charged surface: 336.973  Negative charged surface: 295.942  Volume: 349.875
  Hydrophobic surface: 486.229  Hydrophilic surface: 146.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs00314411
ASINEX-ZINC04169565