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ASINEX-ZINC00261561

 MMsINC code: MMs00101951
Type: Tautomer
Formula: C20H19NO3
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCc2ccccc2)C1=O)c1ccccc1
InChI:   InChI=1/C20H19NO3/c1-14(22)17-18(16-10-6-3-7-11-16)21(20(24)19(17)23)13-12-15-8-4-2-5-9-15/h2-11,18,22H,12-13H2,1H3/b17-14-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -3.93143  SlogP: 3.30917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13815  Sterimol/B1: 2.48656  Sterimol/B2: 4.97394  Sterimol/B3: 6.05035
  Sterimol/B4: 6.2743  Sterimol/L: 15.2444 
 
 Surface and Volume Properties
  Accessible surface: 568.608  Positive charged surface: 311.831  Negative charged surface: 256.777  Volume: 317.875
  Hydrophobic surface: 450.186  Hydrophilic surface: 118.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00101948
ASINEX-ZINC00261561