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PUBCHEM-ZINC05595762

 MMsINC code: MMs03318150
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O(C)c1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O4/c1-15-8-10-16(11-9-15)21(26)19-20(17-6-5-7-18(14-17)29-4)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,19-20H,12-13H2,1-4H3/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.15874  SlogP: 1.19512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163864  Sterimol/B1: 3.2998  Sterimol/B2: 3.63304  Sterimol/B3: 5.4949
  Sterimol/B4: 8.97552  Sterimol/L: 17.571 
 
 Surface and Volume Properties
  Accessible surface: 701.165  Positive charged surface: 478.233  Negative charged surface: 222.932  Volume: 396
  Hydrophobic surface: 543.719  Hydrophilic surface: 157.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03318149
PUBCHEM-ZINC05595762