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CHEMDIV-ZINC05066977

 MMsINC code: MMs00986418
Type: Neutral
Formula: C17H20N2O3
SMILES:   O(CC(=O)N1CCCC1)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C17H20N2O3/c1-2-19-14-8-4-3-7-13(14)15(11-16(19)20)22-12-17(21)18-9-5-6-10-18/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.14178  SlogP: 2.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242864  Sterimol/B1: 2.10384  Sterimol/B2: 2.5414  Sterimol/B3: 3.64361
  Sterimol/B4: 7.79929  Sterimol/L: 16.1871 
 
 Surface and Volume Properties
  Accessible surface: 550.939  Positive charged surface: 375.664  Negative charged surface: 175.275  Volume: 292.875
  Hydrophobic surface: 452.797  Hydrophilic surface: 98.142
 
 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.