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CHEMDIV-ZINC05182762

 MMsINC code: MMs00994299
Type: Ionized
Formula: C25H29N2O3+
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(C[NH+](CC=C)CC=C)c(O)cc2
InChI:   InChI=1/C25H28N2O3/c1-6-12-27(13-7-2)15-19-21(28)10-11-22-24(19)23(18(5)30-22)25(29)26-20-9-8-16(3)14-17(20)4/h6-11,14,28H,1-2,12-13,15H2,3-5H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -6.22555  SlogP: 4.33926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108008  Sterimol/B1: 3.52705  Sterimol/B2: 4.38008  Sterimol/B3: 4.91194
  Sterimol/B4: 8.12583  Sterimol/L: 15.9659 
 
 Surface and Volume Properties
  Accessible surface: 687.515  Positive charged surface: 435.207  Negative charged surface: 249.596  Volume: 420.125
  Hydrophobic surface: 557.405  Hydrophilic surface: 130.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00994298
CHEMDIV-ZINC05182762