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PUBCHEM-ZINC05763437

 MMsINC code: MMs03376791
Type: Neutral
Formula: C23H24N2O4
SMILES:   O=C1N2C(Cc3c(C2)cccc3)C(=O)N(C(CCc2ccccc2)C(O)=O)C1C
InChI:   InChI=1/C23H24N2O4/c1-15-21(26)24-14-18-10-6-5-9-17(18)13-20(24)22(27)25(15)19(23(28)29)12-11-16-7-3-2-4-8-16/h2-10,15,19-20H,11-14H2,1H3,(H,28,29)/t15-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.1785  SlogP: 2.52294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153636  Sterimol/B1: 2.52106  Sterimol/B2: 4.76554  Sterimol/B3: 6.34976
  Sterimol/B4: 6.76912  Sterimol/L: 17.8125 
 
 Surface and Volume Properties
  Accessible surface: 630.171  Positive charged surface: 371.821  Negative charged surface: 258.35  Volume: 370
  Hydrophobic surface: 488.623  Hydrophilic surface: 141.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03376792
PUBCHEM-ZINC05763437