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CHEMDIV-ZINC05182572

 MMsINC code: MMs00994159
Type: Ionized
Formula: C25H31N2O3+
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(C[NH+]1CC(CCC1)C)c(O)cc2
InChI:   InChI=1/C25H30N2O3/c1-15-7-8-20(17(3)12-15)26-25(29)23-18(4)30-22-10-9-21(28)19(24(22)23)14-27-11-5-6-16(2)13-27/h7-10,12,16,28H,5-6,11,13-14H2,1-4H3,(H,26,29)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -6.18901  SlogP: 4.39716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103479  Sterimol/B1: 3.38668  Sterimol/B2: 4.05386  Sterimol/B3: 5.21396
  Sterimol/B4: 8.04396  Sterimol/L: 16.023 
 
 Surface and Volume Properties
  Accessible surface: 673.464  Positive charged surface: 458.353  Negative charged surface: 211.971  Volume: 415
  Hydrophobic surface: 588.856  Hydrophilic surface: 84.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00994158
CHEMDIV-ZINC05182572