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OTAVA-ZINC01985932

 MMsINC code: MMs02577847
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1cc(ccc1C)C)C)=O)Cc1ccccc1
InChI:   InChI=1/C23H26N2O4/c1-15-9-10-16(2)20(11-15)24-22(27)17(3)29-23(28)19-12-21(26)25(14-19)13-18-7-5-4-6-8-18/h4-11,17,19H,12-14H2,1-3H3,(H,24,27)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.57846  SlogP: 3.48874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036877  Sterimol/B1: 1.969  Sterimol/B2: 3.48004  Sterimol/B3: 4.34326
  Sterimol/B4: 7.67869  Sterimol/L: 20.082 
 
 Surface and Volume Properties
  Accessible surface: 708.689  Positive charged surface: 439.811  Negative charged surface: 268.879  Volume: 389.375
  Hydrophobic surface: 585.343  Hydrophilic surface: 123.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.