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CHEMDIV-ZINC03013608

 MMsINC code: MMs00902058
Type: Neutral
Formula: C25H25N3O3
SMILES:   o1c2c(nc1-c1ccc(N3C(=O)C(NCCC=4CCCCC=4)CC3=O)cc1)cccc2
InChI:   InChI=1/C25H25N3O3/c29-23-16-21(26-15-14-17-6-2-1-3-7-17)25(30)28(23)19-12-10-18(11-13-19)24-27-20-8-4-5-9-22(20)31-24/h4-6,8-13,21,26H,1-3,7,14-16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -6.94901  SlogP: 4.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036558  Sterimol/B1: 3.32205  Sterimol/B2: 3.41404  Sterimol/B3: 4.52434
  Sterimol/B4: 7.93657  Sterimol/L: 22.5484 
 
 Surface and Volume Properties
  Accessible surface: 732.703  Positive charged surface: 467.519  Negative charged surface: 265.184  Volume: 403
  Hydrophobic surface: 596.29  Hydrophilic surface: 136.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.