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IFLAB-ZINC04305262

 MMsINC code: MMs02038310
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C24H25N3O3/c1-16-12-17(2)14-19(13-16)26-24(29)23(28)25-15-21(22-8-5-11-30-22)27-10-9-18-6-3-4-7-20(18)27/h3-8,11-14,21H,9-10,15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -6.13247  SlogP: 3.85061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722841  Sterimol/B1: 4.08085  Sterimol/B2: 4.29062  Sterimol/B3: 4.42616
  Sterimol/B4: 8.89744  Sterimol/L: 16.8557 
 
 Surface and Volume Properties
  Accessible surface: 705.253  Positive charged surface: 426.815  Negative charged surface: 278.438  Volume: 396.75
  Hydrophobic surface: 616.834  Hydrophilic surface: 88.419
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.