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PUBCHEM-ZINC04760649

 MMsINC code: MMs03167118
Type: Ionized
Formula: C16H21N4O4+
SMILES:   O=C1N(CC(=O)NC1)C(=O)C(NC(=O)C([NH3+])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)/p+1/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -2.36196  SlogP: -2.17073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587401  Sterimol/B1: 2.21314  Sterimol/B2: 2.88034  Sterimol/B3: 5.35987
  Sterimol/B4: 5.57046  Sterimol/L: 17.6667 
 
 Surface and Volume Properties
  Accessible surface: 592.023  Positive charged surface: 375.745  Negative charged surface: 216.278  Volume: 314.5
  Hydrophobic surface: 322.884  Hydrophilic surface: 269.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs03167117
PUBCHEM-ZINC04760649