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PUBCHEM-ZINC03678795

 MMsINC code: MMs03040243
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(CC(C)C)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C24H28N2O4/c1-14(2)13-30-20-10-9-15(11-21(20)28-3)22-23-17(12-19(26-22)24(27)29-4)16-7-5-6-8-18(16)25-23/h5-11,14,19,22,25-26H,12-13H2,1-4H3/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.75965  SlogP: 4.08347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140556  Sterimol/B1: 3.3912  Sterimol/B2: 4.65819  Sterimol/B3: 6.75619
  Sterimol/B4: 7.19836  Sterimol/L: 17.8284 
 
 Surface and Volume Properties
  Accessible surface: 718.094  Positive charged surface: 528.458  Negative charged surface: 184.891  Volume: 400.25
  Hydrophobic surface: 610.957  Hydrophilic surface: 107.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03040244
PUBCHEM-ZINC03678795