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IFLAB-ZINC03911842

 MMsINC code: MMs02006882
Type: Neutral
Formula: C24H22N2O2
SMILES:   O=C1Nc2c(C=C1CCNC(=O)c1cc3c(cc1)cccc3)c(ccc2C)C
InChI:   InChI=1/C24H22N2O2/c1-15-7-8-16(2)22-21(15)14-20(24(28)26-22)11-12-25-23(27)19-10-9-17-5-3-4-6-18(17)13-19/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -6.55944  SlogP: 4.61224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043555  Sterimol/B1: 2.19889  Sterimol/B2: 3.88329  Sterimol/B3: 4.34336
  Sterimol/B4: 7.57943  Sterimol/L: 20.9313 
 
 Surface and Volume Properties
  Accessible surface: 660.664  Positive charged surface: 376.03  Negative charged surface: 274.355  Volume: 367.125
  Hydrophobic surface: 565.251  Hydrophilic surface: 95.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.