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CHEMDIV-ZINC00211186

 MMsINC code: MMs00840390
Type: Neutral
Formula: C17H20N2O3
SMILES:   O(C)c1c2ncc(C(OCC)=O)c(N3CCCC3)c2ccc1
InChI:   InChI=1/C17H20N2O3/c1-3-22-17(20)13-11-18-15-12(7-6-8-14(15)21-2)16(13)19-9-4-5-10-19/h6-8,11H,3-5,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.21253  SlogP: 3.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057701  Sterimol/B1: 3.37941  Sterimol/B2: 3.43639  Sterimol/B3: 4.01003
  Sterimol/B4: 7.96235  Sterimol/L: 14.862 
 
 Surface and Volume Properties
  Accessible surface: 538.834  Positive charged surface: 428.702  Negative charged surface: 108.494  Volume: 291.75
  Hydrophobic surface: 448.505  Hydrophilic surface: 90.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.