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COMGENEX-ZINC04606870

 MMsINC code: MMs01151694
Type: Neutral
Formula: C23H28N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NC1CCCc2c1cccc2)c1ccccc1C
InChI:   InChI=1/C23H28N2O2/c1-15(2)21(25-22(26)18-12-6-4-9-16(18)3)23(27)24-20-14-8-11-17-10-5-7-13-19(17)20/h4-7,9-10,12-13,15,20-21H,8,11,14H2,1-3H3,(H,24,27)(H,25,26)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.57701  SlogP: 4.03869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977617  Sterimol/B1: 1.969  Sterimol/B2: 5.13729  Sterimol/B3: 6.25094
  Sterimol/B4: 6.81152  Sterimol/L: 16.9439 
 
 Surface and Volume Properties
  Accessible surface: 639.478  Positive charged surface: 404.453  Negative charged surface: 235.025  Volume: 371.25
  Hydrophobic surface: 570.334  Hydrophilic surface: 69.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.