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PUBCHEM-ZINC03872400

 MMsINC code: MMs03081256
Type: Neutral
Formula: C26H26N4O3
SMILES:   O(c1ccc(cc1)C(Cc1cc2cc(ccc2cc1)C(N)=N)C(O)=O)c1ccn(c1)C(N)C
InChI:   InChI=1/C26H26N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-12,14-16,24H,13,27H2,1H3,(H3,28,29)(H,31,32)/t16-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.519 g/mol  logS: -5.46968  SlogP: 4.70124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309106  Sterimol/B1: 3.44935  Sterimol/B2: 3.87199  Sterimol/B3: 4.40729
  Sterimol/B4: 7.71635  Sterimol/L: 22.0409 
 
 Surface and Volume Properties
  Accessible surface: 745.58  Positive charged surface: 449.177  Negative charged surface: 286.397  Volume: 429.75
  Hydrophobic surface: 455.514  Hydrophilic surface: 290.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.