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PUBCHEM-ZINC06024791

 MMsINC code: MMs03499791
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCC(O)=O)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H24N2O5/c1-24(2)17-12-10-15(11-13-17)20-19(21(28)16-7-4-3-5-8-16)22(29)23(30)25(20)14-6-9-18(26)27/h3-5,7-8,10-13,19-20H,6,9,14H2,1-2H3,(H,26,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -3.76788  SlogP: 2.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177229  Sterimol/B1: 2.52761  Sterimol/B2: 2.86332  Sterimol/B3: 4.92942
  Sterimol/B4: 10.4865  Sterimol/L: 15.4432 
 
 Surface and Volume Properties
  Accessible surface: 624.856  Positive charged surface: 424.811  Negative charged surface: 200.044  Volume: 384.375
  Hydrophobic surface: 434.95  Hydrophilic surface: 189.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03499792
PUBCHEM-ZINC06024791