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CHEMDIV-ZINC03908281

 MMsINC code: MMs00920090
Type: Neutral
Formula: C17H21N3O4
SMILES:   o1nc(cc1-c1cc(O)ccc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C17H21N3O4/c21-14-4-1-3-13(11-14)16-12-15(19-24-16)17(22)18-5-2-6-20-7-9-23-10-8-20/h1,3-4,11-12,21H,2,5-10H2,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.75465  SlogP: 1.4993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142478  Sterimol/B1: 2.98922  Sterimol/B2: 3.00692  Sterimol/B3: 3.36377
  Sterimol/B4: 5.31772  Sterimol/L: 21.0958 
 
 Surface and Volume Properties
  Accessible surface: 613.201  Positive charged surface: 428.099  Negative charged surface: 185.102  Volume: 312.625
  Hydrophobic surface: 466.144  Hydrophilic surface: 147.057
 
 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


MMs00920091
CHEMDIV-ZINC03908281