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ASINEX-ZINC04950601

 MMsINC code: MMs00411099
Type: Tautomer
Formula: C17H22N2O3
SMILES:   O=C1C(C(=O)C)C(N(CCN(C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H22N2O3/c1-11-5-7-13(8-6-11)15-14(12(2)20)16(21)17(22)19(15)10-9-18(3)4/h5-8,14-15H,9-10H2,1-4H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.37221  SlogP: 1.30972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154218  Sterimol/B1: 2.07709  Sterimol/B2: 3.28522  Sterimol/B3: 4.31838
  Sterimol/B4: 9.91694  Sterimol/L: 13.1902 
 
 Surface and Volume Properties
  Accessible surface: 518.35  Positive charged surface: 367.201  Negative charged surface: 151.15  Volume: 299.625
  Hydrophobic surface: 408.879  Hydrophilic surface: 109.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00411098
ASINEX-ZINC04950601