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CHEMDIV-ZINC04904147

 MMsINC code: MMs00962692
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1c2c(C3NC(=O)N(C1(C3)C)c1cc(ccc1)C(=O)NCc1ncccc1)cccc2
InChI:   InChI=1/C24H22N4O3/c1-24-14-20(19-10-2-3-11-21(19)31-24)27-23(30)28(24)18-9-6-7-16(13-18)22(29)26-15-17-8-4-5-12-25-17/h2-13,20H,14-15H2,1H3,(H,26,29)(H,27,30)/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.83191  SlogP: 4.1431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643302  Sterimol/B1: 2.39171  Sterimol/B2: 3.34128  Sterimol/B3: 6.22724
  Sterimol/B4: 8.10887  Sterimol/L: 18.7601 
 
 Surface and Volume Properties
  Accessible surface: 672.881  Positive charged surface: 419.209  Negative charged surface: 253.673  Volume: 389.125
  Hydrophobic surface: 531.457  Hydrophilic surface: 141.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.