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OTAVA-ZINC01931398

 MMsINC code: MMs02568846
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C(C(=O)Nc1ccc(cc1C)C)C)c1ccc(cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C26H28N2O3/c1-18-9-14-24(19(2)17-18)28-25(29)20(3)31-23-12-10-22(11-13-23)26(30)27-16-15-21-7-5-4-6-8-21/h4-14,17,20H,15-16H2,1-3H3,(H,27,30)(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.36879  SlogP: 4.68191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323574  Sterimol/B1: 2.91748  Sterimol/B2: 4.88328  Sterimol/B3: 5.07861
  Sterimol/B4: 5.61678  Sterimol/L: 25.325 
 
 Surface and Volume Properties
  Accessible surface: 774.08  Positive charged surface: 456.406  Negative charged surface: 317.674  Volume: 423.625
  Hydrophobic surface: 671.16  Hydrophilic surface: 102.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.