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COMGENEX-ZINC06764946

 MMsINC code: MMs01200411
Type: Neutral
Formula: C19H25N3O4
SMILES:   O1CCCC1CNC(=O)C(NC(=O)C1ON=C(C1)c1ccc(cc1)C)C
InChI:   InChI=1/C19H25N3O4/c1-12-5-7-14(8-6-12)16-10-17(26-22-16)19(24)21-13(2)18(23)20-11-15-4-3-9-25-15/h5-8,13,15,17H,3-4,9-11H2,1-2H3,(H,20,23)(H,21,24)/t13-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.78939  SlogP: 1.28792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423279  Sterimol/B1: 2.34348  Sterimol/B2: 3.38794  Sterimol/B3: 3.42948
  Sterimol/B4: 7.77755  Sterimol/L: 20.7215 
 
 Surface and Volume Properties
  Accessible surface: 669.593  Positive charged surface: 442.262  Negative charged surface: 227.331  Volume: 348.875
  Hydrophobic surface: 518.372  Hydrophilic surface: 151.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.