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PUBCHEM-ZINC01409956

 MMsINC code: MMs02801786
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(CC)c1ccc(\N=C\2/c3cc(OCC)cc4c3N(C/2=O)C(CC4C)(C)C)cc1
InChI:   InChI=1/C24H28N2O3/c1-6-28-17-10-8-16(9-11-17)25-21-20-13-18(29-7-2)12-19-15(3)14-24(4,5)26(22(19)20)23(21)27/h8-13,15H,6-7,14H2,1-5H3/b25-21+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.16382  SlogP: 5.2372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518634  Sterimol/B1: 3.5961  Sterimol/B2: 3.85505  Sterimol/B3: 4.98182
  Sterimol/B4: 6.04028  Sterimol/L: 17.4377 
 
 Surface and Volume Properties
  Accessible surface: 644.97  Positive charged surface: 432.971  Negative charged surface: 211.999  Volume: 389.625
  Hydrophobic surface: 482.851  Hydrophilic surface: 162.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.