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ANALYTICONDISCOVERY-ZINC03841681

 MMsINC code: MMs00028410
Type: Neutral
Formula: C25H32N2O4
SMILES:   O1CCN(CC1)C(=O)C(C)C1CCc2c(C1O)c(C)c(OCc1cccnc1)cc2C
InChI:   InChI=1/C25H32N2O4/c1-16-13-22(31-15-19-5-4-8-26-14-19)18(3)23-20(16)6-7-21(24(23)28)17(2)25(29)27-9-11-30-12-10-27/h4-5,8,13-14,17,21,24,28H,6-7,9-12,15H2,1-3H3/t17-,21+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -3.5676  SlogP: 3.73001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377595  Sterimol/B1: 1.969  Sterimol/B2: 3.47317  Sterimol/B3: 3.76362
  Sterimol/B4: 7.97246  Sterimol/L: 21.4138 
 
 Surface and Volume Properties
  Accessible surface: 713.005  Positive charged surface: 531.902  Negative charged surface: 181.103  Volume: 418.75
  Hydrophobic surface: 628.271  Hydrophilic surface: 84.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.