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ASINEX-ZINC04092481

 MMsINC code: MMs00302585
Type: Neutral
Formula: C25H32N4O2
SMILES:   O=C(N1CCN(CC1)c1ccccc1)C1(NC(=O)NCc2ccccc2)CCCCC1
InChI:   InChI=1/C25H32N4O2/c30-23(29-18-16-28(17-19-29)22-12-6-2-7-13-22)25(14-8-3-9-15-25)27-24(31)26-20-21-10-4-1-5-11-21/h1-2,4-7,10-13H,3,8-9,14-20H2,(H2,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -4.78054  SlogP: 3.8039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126769  Sterimol/B1: 2.70642  Sterimol/B2: 3.63795  Sterimol/B3: 5.17884
  Sterimol/B4: 10.9705  Sterimol/L: 18.0602 
 
 Surface and Volume Properties
  Accessible surface: 715.752  Positive charged surface: 476.442  Negative charged surface: 239.309  Volume: 421.5
  Hydrophobic surface: 648.06  Hydrophilic surface: 67.692
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.