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ASINEX-ZINC04981576

 MMsINC code: MMs00421309
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(NC1(CCN(CC1)C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C26H27N3O2/c1-20(30)28-26(22-12-6-3-7-13-22)16-18-29(19-17-26)25(31)27-24-15-9-8-14-23(24)21-10-4-2-5-11-21/h2-15H,16-19H2,1H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.24879  SlogP: 5.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158141  Sterimol/B1: 2.09547  Sterimol/B2: 4.7431  Sterimol/B3: 6.84979
  Sterimol/B4: 7.96325  Sterimol/L: 17.352 
 
 Surface and Volume Properties
  Accessible surface: 688.046  Positive charged surface: 413.569  Negative charged surface: 270.252  Volume: 410.875
  Hydrophobic surface: 637.638  Hydrophilic surface: 50.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.