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CHEMBLOCK-ZINC01080512

 MMsINC code: MMs00515270
Type: Neutral
Formula: C24H24N4O3
SMILES:   O=C1N(Cc2ccc(N3CCCC3=O)cc2)C(=O)CC1n1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C24H24N4O3/c1-15-10-19-20(11-16(15)2)28(14-25-19)21-12-23(30)27(24(21)31)13-17-5-7-18(8-6-17)26-9-3-4-22(26)29/h5-8,10-11,14,21H,3-4,9,12-13H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.22761  SlogP: 3.64204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433644  Sterimol/B1: 3.41609  Sterimol/B2: 3.66013  Sterimol/B3: 4.40788
  Sterimol/B4: 6.57695  Sterimol/L: 20.5278 
 
 Surface and Volume Properties
  Accessible surface: 686.948  Positive charged surface: 424.813  Negative charged surface: 262.135  Volume: 399.125
  Hydrophobic surface: 556.723  Hydrophilic surface: 130.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.