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NIH-ZINC03959167

 MMsINC code: MMs02526368
Type: Neutral
Formula: C25H27N3O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)COC1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C25H27N3O5/c1-2-28-20-6-4-3-5-19(20)22(14-24(28)29)31-16-25(30)27-11-9-26(10-12-27)15-18-7-8-21-23(13-18)33-17-32-21/h3-8,13-14H,2,9-12,15-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.507 g/mol  logS: -4.35913  SlogP: 2.7501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280038  Sterimol/B1: 2.27206  Sterimol/B2: 2.6826  Sterimol/B3: 4.5925
  Sterimol/B4: 8.52749  Sterimol/L: 21.3756 
 
 Surface and Volume Properties
  Accessible surface: 741.953  Positive charged surface: 512.676  Negative charged surface: 229.276  Volume: 423.125
  Hydrophobic surface: 585.105  Hydrophilic surface: 156.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs02526369
NIH-ZINC03959167