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ASINEX-ZINC04909192

 MMsINC code: MMs00402925
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1C
InChI:   InChI=1/C25H27N3O2/c1-18-7-2-4-10-21(18)25(30)26-20-13-15-28(16-14-20)17-24(29)27-23-12-6-9-19-8-3-5-11-22(19)23/h2-12,20H,13-17H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -6.32951  SlogP: 3.98112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056288  Sterimol/B1: 2.06068  Sterimol/B2: 4.4002  Sterimol/B3: 5.22095
  Sterimol/B4: 6.41769  Sterimol/L: 22.0551 
 
 Surface and Volume Properties
  Accessible surface: 702.258  Positive charged surface: 450.481  Negative charged surface: 241.53  Volume: 399.625
  Hydrophobic surface: 651.624  Hydrophilic surface: 50.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00402926
ASINEX-ZINC04909192