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IFLAB-ZINC00127479

 MMsINC code: MMs01974549
Type: Neutral
Formula: C22H22N2O2
SMILES:   O=C1Nc2c3c1cccc3c(NC(=O)C1C3CC4CC1CC(C3)C4)cc2
InChI:   InChI=1/C22H22N2O2/c25-21-16-3-1-2-15-17(4-5-18(24-21)20(15)16)23-22(26)19-13-7-11-6-12(9-13)10-14(19)8-11/h1-5,11-14,19H,6-10H2,(H,23,26)(H,24,25)/t11-,12+,13-,14+,19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -7.50066  SlogP: 4.4163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711015  Sterimol/B1: 2.56282  Sterimol/B2: 3.50218  Sterimol/B3: 4.25738
  Sterimol/B4: 7.46337  Sterimol/L: 16.3807 
 
 Surface and Volume Properties
  Accessible surface: 553.373  Positive charged surface: 368.93  Negative charged surface: 173.336  Volume: 328
  Hydrophobic surface: 452.522  Hydrophilic surface: 100.851
 
 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.