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ASINEX-ZINC04409742

 MMsINC code: MMs00333286
Type: Neutral
Formula: C23H27N7
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C/c1ccc(N(CCC)CCC)cc1)cccc2C
InChI:   InChI=1/C23H27N7/c1-4-13-30(14-5-2)18-11-9-17(10-12-18)15-24-28-23-26-22-21(27-29-23)19-8-6-7-16(3)20(19)25-22/h6-12,15H,4-5,13-14H2,1-3H3,(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)=141.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.518 g/mol  logS: -6.52005  SlogP: 4.88692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193076  Sterimol/B1: 2.76035  Sterimol/B2: 3.22063  Sterimol/B3: 5.81524
  Sterimol/B4: 6.56781  Sterimol/L: 21.2134 
 
 Surface and Volume Properties
  Accessible surface: 732.203  Positive charged surface: 470.428  Negative charged surface: 255.701  Volume: 404.625
  Hydrophobic surface: 538.363  Hydrophilic surface: 193.84
 
 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.