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CHEMDIV-ZINC00423679

 MMsINC code: MMs00850537
Type: Neutral
Formula: C17H21N3O4
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C17H21N3O4/c1-22-14-4-2-3-13(11-14)16-12-15(19-24-16)17(21)18-5-6-20-7-9-23-10-8-20/h2-4,11-12H,5-10H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.96521  SlogP: 1.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128242  Sterimol/B1: 2.3968  Sterimol/B2: 2.97647  Sterimol/B3: 3.26315
  Sterimol/B4: 5.54464  Sterimol/L: 20.9608 
 
 Surface and Volume Properties
  Accessible surface: 619.201  Positive charged surface: 452.042  Negative charged surface: 167.159  Volume: 314.25
  Hydrophobic surface: 507.86  Hydrophilic surface: 111.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00850538
CHEMDIV-ZINC00423679