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ENAMINE-ZINC02655086

 MMsINC code: MMs01278247
Type: Ionized
Formula: C29H32N3O4+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCN(CC1)c1ccc(OC)cc1)C(O)C(=O)c1c2c([n
H]c1)cccc2
InChI:   InChI=1/C29H31N3O4/c1-35-22-11-7-20(8-12-22)27(29(34)28(33)25-19-30-26-6-4-3-5-24(25)26)32-17-15-31(16-18-32)21-9-13-23(36-2)14-10-21/h3-14,19,27,29-30,34H,15-18H2,1-2H3/p+1/t27-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.592 g/mol  logS: -5.3899  SlogP: 2.9706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900823  Sterimol/B1: 2.36217  Sterimol/B2: 3.71501  Sterimol/B3: 5.51662
  Sterimol/B4: 14.7813  Sterimol/L: 19.3309 
 
 Surface and Volume Properties
  Accessible surface: 797.794  Positive charged surface: 564.167  Negative charged surface: 229.024  Volume: 482.75
  Hydrophobic surface: 672.531  Hydrophilic surface: 125.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Parent related molecule:


MMs01278246
ENAMINE-ZINC02655086