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IBS-ZINC04980731

 MMsINC code: MMs01909890
Type: Tautomer
Formula: C25H30N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCCN(CC)CC)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-4-26(5-2)15-10-16-27-22(18-11-7-6-8-12-18)21(24(29)25(27)30)23(28)19-13-9-14-20(17-19)31-3/h6-9,11-14,17,22,28H,4-5,10,15-16H2,1-3H3/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.66706  SlogP: 3.9443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119803  Sterimol/B1: 2.34937  Sterimol/B2: 2.81494  Sterimol/B3: 6.68107
  Sterimol/B4: 8.84496  Sterimol/L: 18.8618 
 
 Surface and Volume Properties
  Accessible surface: 743.452  Positive charged surface: 508.029  Negative charged surface: 235.423  Volume: 425.25
  Hydrophobic surface: 594.957  Hydrophilic surface: 148.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01909886
IBS-ZINC04980731