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COMGENEX-ZINC04629924

 MMsINC code: MMs01152270
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)C(CCCC)CC)ccc1N(C)C
InChI:   InChI=1/C25H35N3O2/c1-6-8-12-19(7-2)24(29)27-21-15-16-23(28(4)5)22(17-21)25(30)26-18(3)20-13-10-9-11-14-20/h9-11,13-19H,6-8,12H2,1-5H3,(H,26,30)(H,27,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -6.2274  SlogP: 5.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838643  Sterimol/B1: 3.68076  Sterimol/B2: 3.69999  Sterimol/B3: 4.70313
  Sterimol/B4: 9.36513  Sterimol/L: 15.0981 
 
 Surface and Volume Properties
  Accessible surface: 729.067  Positive charged surface: 514.627  Negative charged surface: 214.441  Volume: 433.25
  Hydrophobic surface: 621.439  Hydrophilic surface: 107.628
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.