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CHEMDIV-ZINC04572193

 MMsINC code: MMs00938180
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CCCC1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1ccc(OC)cc1
InChI:   InChI=1/C23H26N2O4/c1-25-21(15-9-11-16(28-2)12-10-15)20(18-7-3-4-8-19(18)23(25)27)22(26)24-14-17-6-5-13-29-17/h3-4,7-12,17,20-21H,5-6,13-14H2,1-2H3,(H,24,26)/t17-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.16932  SlogP: 2.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12353  Sterimol/B1: 2.13231  Sterimol/B2: 2.97385  Sterimol/B3: 6.5401
  Sterimol/B4: 8.46776  Sterimol/L: 18.6172 
 
 Surface and Volume Properties
  Accessible surface: 666.378  Positive charged surface: 496.941  Negative charged surface: 169.437  Volume: 380.625
  Hydrophobic surface: 596.319  Hydrophilic surface: 70.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.