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CHEMDIV-ZINC04909544

 MMsINC code: MMs00964017
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCc2cccnc2)ccc1OC
InChI:   InChI=1/C24H22N4O3/c1-30-21-10-9-17(12-22(21)31-2)27-23-13-19(18-7-3-4-8-20(18)28-23)24(29)26-15-16-6-5-11-25-14-16/h3-14H,15H2,1-2H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.66165  SlogP: 4.587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481529  Sterimol/B1: 2.84133  Sterimol/B2: 4.88579  Sterimol/B3: 6.34241
  Sterimol/B4: 7.51011  Sterimol/L: 18.8272 
 
 Surface and Volume Properties
  Accessible surface: 717.1  Positive charged surface: 509.298  Negative charged surface: 202.132  Volume: 397.75
  Hydrophobic surface: 608.794  Hydrophilic surface: 108.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.