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NIH-ZINC04035090

 MMsINC code: MMs02527636
Type: Neutral
Formula: C24H25N3O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)COC1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C24H25N3O5/c1-25-19-5-3-2-4-18(19)21(13-23(25)28)30-15-24(29)27-10-8-26(9-11-27)14-17-6-7-20-22(12-17)32-16-31-20/h2-7,12-13H,8-11,14-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.48 g/mol  logS: -4.03192  SlogP: 2.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250288  Sterimol/B1: 2.35574  Sterimol/B2: 3.51736  Sterimol/B3: 3.52564
  Sterimol/B4: 8.43813  Sterimol/L: 21.5402 
 
 Surface and Volume Properties
  Accessible surface: 716.864  Positive charged surface: 506.18  Negative charged surface: 210.684  Volume: 404.25
  Hydrophobic surface: 571.676  Hydrophilic surface: 145.188
 
 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


MMs02527637
NIH-ZINC04035090