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COMGENEX-ZINC04780288

 MMsINC code: MMs01159469
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)CCC2CCCC2)ccc1N(C)C
InChI:   InChI=1/C25H33N3O2/c1-18(20-11-5-4-6-12-20)26-25(30)22-17-21(14-15-23(22)28(2)3)27-24(29)16-13-19-9-7-8-10-19/h4-6,11-12,14-15,17-19H,7-10,13,16H2,1-3H3,(H,26,30)(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -6.43881  SlogP: 5.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467561  Sterimol/B1: 2.2997  Sterimol/B2: 5.47869  Sterimol/B3: 6.87235
  Sterimol/B4: 7.76898  Sterimol/L: 18.8882 
 
 Surface and Volume Properties
  Accessible surface: 756.894  Positive charged surface: 550.071  Negative charged surface: 206.824  Volume: 426.375
  Hydrophobic surface: 673.548  Hydrophilic surface: 83.346
 
 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.