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COMGENEX-ZINC04914575

 MMsINC code: MMs01167848
Type: Neutral
Formula: C19H25N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C19H25N3O4/c1-6-15(23)20-14-9-7-13(8-10-14)17-16(18(24)26-11(2)3)12(4)22(5)19(25)21-17/h7-11,17H,6H2,1-5H3,(H,20,23)(H,21,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.47721  SlogP: 3.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786672  Sterimol/B1: 3.28748  Sterimol/B2: 3.91595  Sterimol/B3: 4.61826
  Sterimol/B4: 7.46319  Sterimol/L: 16.9765 
 
 Surface and Volume Properties
  Accessible surface: 606.733  Positive charged surface: 425.083  Negative charged surface: 181.65  Volume: 348.875
  Hydrophobic surface: 428.883  Hydrophilic surface: 177.85
 
 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.