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CHEMDIV-ZINC04716355

 MMsINC code: MMs00944265
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(c1ccc(NC(=O)C2N(CCC2)C(OCc2ccccc2)=O)cc1)c1ccccc1
InChI:   InChI=1/C25H24N2O4/c28-24(26-20-13-15-22(16-14-20)31-21-10-5-2-6-11-21)23-12-7-17-27(23)25(29)30-18-19-8-3-1-4-9-19/h1-6,8-11,13-16,23H,7,12,17-18H2,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.83336  SlogP: 5.485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069503  Sterimol/B1: 2.88913  Sterimol/B2: 4.02522  Sterimol/B3: 4.08747
  Sterimol/B4: 9.04958  Sterimol/L: 20.4743 
 
 Surface and Volume Properties
  Accessible surface: 742.553  Positive charged surface: 460.941  Negative charged surface: 281.612  Volume: 405.875
  Hydrophobic surface: 681.288  Hydrophilic surface: 61.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.