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CHEMBRIDGE-ZINC04846004

 MMsINC code: MMs00802520
Type: Tautomer
Formula: C25H30N2O3
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCCN(CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O3/c1-4-26(5-2)16-9-17-27-22(19-14-12-18(3)13-15-19)21(24(29)25(27)30)23(28)20-10-7-6-8-11-20/h6-8,10-15,22,28H,4-5,9,16-17H2,1-3H3/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.0906  SlogP: 4.24412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0955682  Sterimol/B1: 2.45462  Sterimol/B2: 3.55267  Sterimol/B3: 4.75151
  Sterimol/B4: 10.5808  Sterimol/L: 17.3684 
 
 Surface and Volume Properties
  Accessible surface: 724.926  Positive charged surface: 473.044  Negative charged surface: 251.882  Volume: 417.625
  Hydrophobic surface: 587.561  Hydrophilic surface: 137.365
 
 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:


MMs00802518
CHEMBRIDGE-ZINC04846004