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ASINEX-ZINC00727200

 MMsINC code: MMs00155384
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N1CCCCCC1)c1cnn(c1NC(=O)Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H26N4O2/c29-22(17-19-11-5-3-6-12-19)26-23-21(24(30)27-15-9-1-2-10-16-27)18-25-28(23)20-13-7-4-8-14-20/h3-8,11-14,18H,1-2,9-10,15-17H2,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.87757  SlogP: 4.06967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115434  Sterimol/B1: 2.75406  Sterimol/B2: 3.10087  Sterimol/B3: 5.24206
  Sterimol/B4: 8.13713  Sterimol/L: 15.6221 
 
 Surface and Volume Properties
  Accessible surface: 655.053  Positive charged surface: 434.825  Negative charged surface: 220.228  Volume: 393.75
  Hydrophobic surface: 595.962  Hydrophilic surface: 59.091
 
 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.