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COMGENEX-ZINC06734633

 MMsINC code: MMs01197261
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(\C(=N\C(=O)c1cc(ccc1)C)\NC1CCCc2c1cccc2)C(C)C
InChI:   InChI=1/C22H26N2O2/c1-15(2)26-22(24-21(25)18-11-6-8-16(3)14-18)23-20-13-7-10-17-9-4-5-12-19(17)20/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3,(H,23,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.88701  SlogP: 4.67889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158299  Sterimol/B1: 2.69671  Sterimol/B2: 3.69796  Sterimol/B3: 5.15248
  Sterimol/B4: 9.11922  Sterimol/L: 15.6493 
 
 Surface and Volume Properties
  Accessible surface: 641.851  Positive charged surface: 406.264  Negative charged surface: 235.587  Volume: 361
  Hydrophobic surface: 567.235  Hydrophilic surface: 74.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.