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CHEMDIV-ZINC03907756

 MMsINC code: MMs00919815
Type: Neutral
Formula: C16H19N3O4
SMILES:   o1nc(cc1-c1ccc(O)cc1)C(=O)NCCN1CCOCC1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -2.55288  SlogP: 1.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014486  Sterimol/B1: 2.44754  Sterimol/B2: 3.01652  Sterimol/B3: 3.21435
  Sterimol/B4: 4.92846  Sterimol/L: 20.3595 
 
 Surface and Volume Properties
  Accessible surface: 578.943  Positive charged surface: 399.322  Negative charged surface: 179.621  Volume: 295.5
  Hydrophobic surface: 432.234  Hydrophilic surface: 146.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00919816
CHEMDIV-ZINC03907756