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CHEMDIV-ZINC01458585

 MMsINC code: MMs00866184
Type: Tautomer
Formula: C23H26N2O3
SMILES:   O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CCCN(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C23H26N2O3/c1-16-10-12-18(13-11-16)21(26)19-20(17-8-5-4-6-9-17)25(23(28)22(19)27)15-7-14-24(2)3/h4-6,8-13,20,26H,7,14-15H2,1-3H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.43618  SlogP: 3.46392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09975  Sterimol/B1: 2.50002  Sterimol/B2: 3.86788  Sterimol/B3: 4.42926
  Sterimol/B4: 8.90817  Sterimol/L: 18.6486 
 
 Surface and Volume Properties
  Accessible surface: 668.834  Positive charged surface: 448.193  Negative charged surface: 220.641  Volume: 383.125
  Hydrophobic surface: 578.937  Hydrophilic surface: 89.897
 
 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:


MMs00866181
CHEMDIV-ZINC01458585