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NCID-ZINC05542572

 MMsINC code: MMs02472716
Type: Neutral
Formula: C30H24N4O
SMILES:   O=C1N(C(C(NC(c2ccccc2)c2[nH]c3c(n2)cccc3)=C1)c1ccccc1)c1cccc
c1
InChI:   InChI=1/C30H24N4O/c35-27-20-26(29(22-14-6-2-7-15-22)34(27)23-16-8-3-9-17-23)31-28(21-12-4-1-5-13-21)30-32-24-18-10-11-19-25(24)33-30/h1-20,28-29,31H,(H,32,33)/t28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.549 g/mol  logS: -7.52335  SlogP: 6.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17998  Sterimol/B1: 2.53711  Sterimol/B2: 5.16005  Sterimol/B3: 6.82402
  Sterimol/B4: 8.28273  Sterimol/L: 19.3215 
 
 Surface and Volume Properties
  Accessible surface: 741.592  Positive charged surface: 409.526  Negative charged surface: 332.066  Volume: 451.125
  Hydrophobic surface: 674.205  Hydrophilic surface: 67.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.