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CHEMDIV-ZINC01458585

 MMsINC code: MMs00866186
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCC[NH+](C)C)C1=O)c1ccccc1
InChI:   InChI=1/C23H26N2O3/c1-16-10-12-18(13-11-16)21(26)19-20(17-8-5-4-6-9-17)25(23(28)22(19)27)15-7-14-24(2)3/h4-6,8-13,19-20H,7,14-15H2,1-3H3/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.31013  SlogP: 1.57662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110764  Sterimol/B1: 3.41252  Sterimol/B2: 3.47922  Sterimol/B3: 5.83751
  Sterimol/B4: 8.10306  Sterimol/L: 18.4913 
 
 Surface and Volume Properties
  Accessible surface: 685.869  Positive charged surface: 449.385  Negative charged surface: 236.484  Volume: 387.75
  Hydrophobic surface: 529.621  Hydrophilic surface: 156.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00866181
CHEMDIV-ZINC01458585