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CHEMDIV-ZINC03907740

 MMsINC code: MMs00919797
Type: Neutral
Formula: C17H23N3O3
SMILES:   o1nc(cc1-c1ccc(O)cc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C17H23N3O3/c1-3-20(4-2)11-5-10-18-17(22)15-12-16(23-19-15)13-6-8-14(21)9-7-13/h6-9,12,21H,3-5,10-11H2,1-2H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -3.11759  SlogP: 2.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019939  Sterimol/B1: 2.27343  Sterimol/B2: 2.39388  Sterimol/B3: 4.64245
  Sterimol/B4: 6.19079  Sterimol/L: 20.4469 
 
 Surface and Volume Properties
  Accessible surface: 617.339  Positive charged surface: 408.051  Negative charged surface: 209.288  Volume: 315.75
  Hydrophobic surface: 437.395  Hydrophilic surface: 179.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00919798
CHEMDIV-ZINC03907740