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PUBCHEM-ZINC04760643

 MMsINC code: MMs03167111
Type: Neutral
Formula: C16H20N4O4
SMILES:   O=C1N(CC(=O)NC1)C(=O)C(NC(=O)C(N)Cc1ccccc1)C
InChI:   InChI=1/C16H20N4O4/c1-10(16(24)20-9-13(21)18-8-14(20)22)19-15(23)12(17)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,17H2,1H3,(H,18,21)(H,19,23)/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -2.38635  SlogP: -1.45393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436855  Sterimol/B1: 2.24527  Sterimol/B2: 2.7149  Sterimol/B3: 5.35899
  Sterimol/B4: 5.56262  Sterimol/L: 17.9138 
 
 Surface and Volume Properties
  Accessible surface: 571.972  Positive charged surface: 363.892  Negative charged surface: 208.081  Volume: 306.75
  Hydrophobic surface: 331.652  Hydrophilic surface: 240.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03167112
PUBCHEM-ZINC04760643