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CHEMDIV-ZINC03907756

 MMsINC code: MMs00919816
Type: Ionized
Formula: C16H20N3O4+
SMILES:   o1nc(cc1-c1ccc(O)cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C16H19N3O4/c20-13-3-1-12(2-4-13)15-11-14(18-23-15)16(21)17-5-6-19-7-9-22-10-8-19/h1-4,11,20H,5-10H2,(H,17,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -2.52849  SlogP: -0.3079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314898  Sterimol/B1: 2.5063  Sterimol/B2: 3.26505  Sterimol/B3: 3.71336
  Sterimol/B4: 5.07888  Sterimol/L: 19.7456 
 
 Surface and Volume Properties
  Accessible surface: 583.415  Positive charged surface: 407.862  Negative charged surface: 175.553  Volume: 301.25
  Hydrophobic surface: 417.141  Hydrophilic surface: 166.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00919815
CHEMDIV-ZINC03907756