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ENAMINE-ZINC03371861

 MMsINC code: MMs01402331
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C23H24N2O5/c1-3-7-15(2)24-20(26)14-30-23(29)17-10-11-18-19(12-17)22(28)25(21(18)27)13-16-8-5-4-6-9-16/h4-6,8-12,15H,3,7,13-14H2,1-2H3,(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.62834  SlogP: 3.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397228  Sterimol/B1: 2.51668  Sterimol/B2: 4.01412  Sterimol/B3: 4.50679
  Sterimol/B4: 6.8389  Sterimol/L: 21.4449 
 
 Surface and Volume Properties
  Accessible surface: 717.385  Positive charged surface: 442.95  Negative charged surface: 274.435  Volume: 390.625
  Hydrophobic surface: 520.627  Hydrophilic surface: 196.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.