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CHEMDIV-ZINC06802375

 MMsINC code: MMs01029428
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)CN1N=C(c2c(cccc2)C1=O)Cc1cccnc1
InChI:   InChI=1/C24H22N4O3/c1-31-19-8-4-6-17(12-19)15-26-23(29)16-28-24(30)21-10-3-2-9-20(21)22(27-28)13-18-7-5-11-25-14-18/h2-12,14H,13,15-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.64754  SlogP: 3.07557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373658  Sterimol/B1: 3.24048  Sterimol/B2: 3.80504  Sterimol/B3: 5.73264
  Sterimol/B4: 7.04543  Sterimol/L: 19.2343 
 
 Surface and Volume Properties
  Accessible surface: 718.56  Positive charged surface: 485.775  Negative charged surface: 232.785  Volume: 397.375
  Hydrophobic surface: 606.369  Hydrophilic surface: 112.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.