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PUBCHEM-ZINC05330856

 MMsINC code: MMs03241415
Type: Neutral
Formula: C27H22N4O
SMILES:   OC(C(n1c2c(c3c1cccc3)cccc2)n1nnc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C27H22N4O/c1-18-14-16-19(17-15-18)26(32)27(31-25-13-7-4-10-22(25)28-29-31)30-23-11-5-2-8-20(23)21-9-3-6-12-24(21)30/h2-17,26-27,32H,1H3/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.5 g/mol  logS: -6.79561  SlogP: 5.81912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294339  Sterimol/B1: 2.83146  Sterimol/B2: 5.39887  Sterimol/B3: 6.19651
  Sterimol/B4: 7.90738  Sterimol/L: 15.4913 
 
 Surface and Volume Properties
  Accessible surface: 666.566  Positive charged surface: 341.663  Negative charged surface: 312.468  Volume: 409
  Hydrophobic surface: 601.923  Hydrophilic surface: 64.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.