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COMGENEX-ZINC04187636

 MMsINC code: MMs01130322
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)C(C)(C)C)ccc1N1CCc2c(C1)cccc2)C
InChI:   InChI=1/C25H33N3O3/c1-25(2,3)24(30)27-20-10-11-22(21(16-20)23(29)26-13-7-15-31-4)28-14-12-18-8-5-6-9-19(18)17-28/h5-6,8-11,16H,7,12-15,17H2,1-4H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.56936  SlogP: 4.26657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799214  Sterimol/B1: 3.18239  Sterimol/B2: 4.55141  Sterimol/B3: 5.15862
  Sterimol/B4: 11.1463  Sterimol/L: 18.482 
 
 Surface and Volume Properties
  Accessible surface: 772.588  Positive charged surface: 559.017  Negative charged surface: 213.571  Volume: 432.75
  Hydrophobic surface: 653.258  Hydrophilic surface: 119.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.