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CHEMDIV-ZINC02974700

 MMsINC code: MMs00900227
Type: Neutral
Formula: C27H24N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NC(C)c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C27H24N4O/c1-19(20-9-5-3-6-10-20)30-26-25-24(21-11-7-4-8-12-21)17-31(27(25)29-18-28-26)22-13-15-23(32-2)16-14-22/h3-19H,1-2H3,(H,28,29,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.21216  SlogP: 6.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506657  Sterimol/B1: 2.1214  Sterimol/B2: 3.13267  Sterimol/B3: 5.43199
  Sterimol/B4: 8.60211  Sterimol/L: 20.4207 
 
 Surface and Volume Properties
  Accessible surface: 698.372  Positive charged surface: 445.425  Negative charged surface: 248.401  Volume: 420.375
  Hydrophobic surface: 611.092  Hydrophilic surface: 87.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.