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CHEMDIV-ZINC04793080

 MMsINC code: MMs00956722
Type: Neutral
Formula: C24H21N3O3
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)Nc2c1ccc(c2)C(=O)NCCc1ccccc1
InChI:   InChI=1/C24H21N3O3/c1-16-7-10-19(11-8-16)27-23(29)20-12-9-18(15-21(20)26-24(27)30)22(28)25-14-13-17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,25,28)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.10519  SlogP: 4.15979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026579  Sterimol/B1: 2.98367  Sterimol/B2: 3.61756  Sterimol/B3: 3.6278
  Sterimol/B4: 5.10107  Sterimol/L: 23.9329 
 
 Surface and Volume Properties
  Accessible surface: 699.22  Positive charged surface: 402.798  Negative charged surface: 296.422  Volume: 385.125
  Hydrophobic surface: 563.488  Hydrophilic surface: 135.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.