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ANALYTICONDISCOVERY-ZINC04236501

 MMsINC code: MMs00032370
Type: Ionized
Formula: C23H29N2O4+
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C([NH2+]Cc2ccccc2)C1
InChI:   InChI=1/C23H28N2O4/c1-15(2)17-8-10-18(11-9-17)25-23(26)29-20-14-28-21-19(13-27-22(20)21)24-12-16-6-4-3-5-7-16/h3-11,15,19-22,24H,12-14H2,1-2H3,(H,25,26)/p+1/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -5.26156  SlogP: 2.9233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374898  Sterimol/B1: 2.11602  Sterimol/B2: 3.84713  Sterimol/B3: 3.89352
  Sterimol/B4: 6.31643  Sterimol/L: 24.203 
 
 Surface and Volume Properties
  Accessible surface: 723.572  Positive charged surface: 502.422  Negative charged surface: 221.15  Volume: 399.125
  Hydrophobic surface: 585.367  Hydrophilic surface: 138.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00032369
ANALYTICONDISCOVERY-ZINC04236501