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COMGENEX-ZINC06838720

 MMsINC code: MMs01216672
Type: Neutral
Formula: C25H24N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H24N2O2/c1-29-20-11-7-10-19(14-20)22(23-17-26-24-13-6-5-12-21(23)24)15-25(28)27-16-18-8-3-2-4-9-18/h2-14,17,22,26H,15-16H2,1H3,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.22504  SlogP: 5.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119089  Sterimol/B1: 2.40655  Sterimol/B2: 3.23426  Sterimol/B3: 5.29323
  Sterimol/B4: 11.0363  Sterimol/L: 18.1958 
 
 Surface and Volume Properties
  Accessible surface: 693.784  Positive charged surface: 440.42  Negative charged surface: 251.02  Volume: 387.25
  Hydrophobic surface: 611.195  Hydrophilic surface: 82.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.