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TYGER-ZINC04202860

 MMsINC code: MMs03950455
Type: Ionized
Formula: C31H36N3O4+
SMILES:   O(C(=O)c1ccc(NC(c2c3c([nH]c2C(OCC)=O)cccc3)c2ccccc2)cc1)CC[N
H+](CC)CC
InChI:   InChI=1/C31H35N3O4/c1-4-34(5-2)20-21-38-30(35)23-16-18-24(19-17-23)32-28(22-12-8-7-9-13-22)27-25-14-10-11-15-26(25)33-29(27)31(36)37-6-3/h7-19,28,32-33H,4-6,20-21H2,1-3H3/p+1/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.646 g/mol  logS: -6.77855  SlogP: 4.7231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11713  Sterimol/B1: 4.81656  Sterimol/B2: 5.98885  Sterimol/B3: 6.58683
  Sterimol/B4: 6.68308  Sterimol/L: 19.5749 
 
 Surface and Volume Properties
  Accessible surface: 880.365  Positive charged surface: 571.885  Negative charged surface: 304.797  Volume: 525.125
  Hydrophobic surface: 711.343  Hydrophilic surface: 169.022
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03950454
TYGER-ZINC04202860