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ASINEX-ZINC00717086

 MMsINC code: MMs00153017
Type: Tautomer
Formula: C22H24N2O3
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCCN(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O3/c1-23(2)14-9-15-24-19(16-10-5-3-6-11-16)18(21(26)22(24)27)20(25)17-12-7-4-8-13-17/h3-8,10-13,19,25H,9,14-15H2,1-2H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.96226  SlogP: 3.1555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101961  Sterimol/B1: 2.0971  Sterimol/B2: 3.72729  Sterimol/B3: 4.24832
  Sterimol/B4: 9.53706  Sterimol/L: 17.4802 
 
 Surface and Volume Properties
  Accessible surface: 644.771  Positive charged surface: 441.865  Negative charged surface: 202.906  Volume: 364.5
  Hydrophobic surface: 548.533  Hydrophilic surface: 96.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00153015
ASINEX-ZINC00717086