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ASINEX-ZINC04601054

 MMsINC code: MMs00355231
Type: Neutral
Formula: C23H27N7
SMILES:   [nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\c1ccc(N(CCC)CCC)cc1
InChI:   InChI=1/C23H27N7/c1-4-12-30(13-5-2)18-9-7-17(8-10-18)15-24-28-23-26-22-21(27-29-23)19-14-16(3)6-11-20(19)25-22/h6-11,14-15H,4-5,12-13H2,1-3H3,(H2,25,26,28,29)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.518 g/mol  logS: -6.8335  SlogP: 4.88692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149963  Sterimol/B1: 2.03507  Sterimol/B2: 2.42585  Sterimol/B3: 4.262
  Sterimol/B4: 9.02818  Sterimol/L: 22.6789 
 
 Surface and Volume Properties
  Accessible surface: 746.434  Positive charged surface: 486.441  Negative charged surface: 253.942  Volume: 404.875
  Hydrophobic surface: 543.487  Hydrophilic surface: 202.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.