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PUBCHEM-ZINC04544918

 MMsINC code: MMs03131764
Type: Neutral
Formula: C17H25N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CN)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C17H25N3O4/c1-11(2)8-13(19-15(21)10-18)16(22)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.404 g/mol  logS: -3.01167  SlogP: 0.28807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145246  Sterimol/B1: 2.08139  Sterimol/B2: 3.83758  Sterimol/B3: 6.16031
  Sterimol/B4: 7.58131  Sterimol/L: 14.6263 
 
 Surface and Volume Properties
  Accessible surface: 589.841  Positive charged surface: 391.882  Negative charged surface: 197.959  Volume: 328.625
  Hydrophobic surface: 346.025  Hydrophilic surface: 243.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.