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COMGENEX-ZINC04720171

 MMsINC code: MMs01155367
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCc1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H25N3O2/c1-18-8-7-13-28-23(17-27-25(18)28)22(20-11-6-12-21(14-20)30-2)15-24(29)26-16-19-9-4-3-5-10-19/h3-14,17,22H,15-16H2,1-2H3,(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.33585  SlogP: 4.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995696  Sterimol/B1: 2.43981  Sterimol/B2: 3.52898  Sterimol/B3: 5.43824
  Sterimol/B4: 11.2307  Sterimol/L: 18.6761 
 
 Surface and Volume Properties
  Accessible surface: 714.058  Positive charged surface: 465.261  Negative charged surface: 248.797  Volume: 402.625
  Hydrophobic surface: 650.621  Hydrophilic surface: 63.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.