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COMGENEX-ZINC04461836

 MMsINC code: MMs01140946
Type: Neutral
Formula: C24H35N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)C(CCCC)CC)cc1
InChI:   InChI=1/C24H35N3O4/c1-7-9-10-17(8-2)22(28)25-19-13-11-18(12-14-19)21-20(23(29)31-15(3)4)16(5)27(6)24(30)26-21/h11-15,17,21H,7-10H2,1-6H3,(H,25,28)(H,26,30)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -5.73986  SlogP: 4.8587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924144  Sterimol/B1: 2.70278  Sterimol/B2: 3.27117  Sterimol/B3: 5.19614
  Sterimol/B4: 9.93148  Sterimol/L: 16.1558 
 
 Surface and Volume Properties
  Accessible surface: 746.746  Positive charged surface: 530.509  Negative charged surface: 216.237  Volume: 433.25
  Hydrophobic surface: 557.264  Hydrophilic surface: 189.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.