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ASINEX-ZINC04013935

 MMsINC code: MMs00296308
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(NCc1ccccc1)NCCCCCCNC(=O)NCc1ccccc1
InChI:   InChI=1/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.961  SlogP: 4.0784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188427  Sterimol/B1: 2.82985  Sterimol/B2: 3.61737  Sterimol/B3: 3.62097
  Sterimol/B4: 5.24158  Sterimol/L: 27.3309 
 
 Surface and Volume Properties
  Accessible surface: 789.075  Positive charged surface: 537.492  Negative charged surface: 251.582  Volume: 398.75
  Hydrophobic surface: 637.08  Hydrophilic surface: 151.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.