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COMGENEX-ZINC06682715

 MMsINC code: MMs01180863
Type: Neutral
Formula: C19H29N3O4
SMILES:   O1CC(CC1)C(=O)N(Cc1cccnc1)CC(NC(OC(C)(C)C)=O)C
InChI:   InChI=1/C19H29N3O4/c1-14(21-18(24)26-19(2,3)4)11-22(12-15-6-5-8-20-10-15)17(23)16-7-9-25-13-16/h5-6,8,10,14,16H,7,9,11-13H2,1-4H3,(H,21,24)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.458 g/mol  logS: -1.97484  SlogP: 2.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205545  Sterimol/B1: 2.07667  Sterimol/B2: 5.37311  Sterimol/B3: 6.65274
  Sterimol/B4: 7.1088  Sterimol/L: 15.5339 
 
 Surface and Volume Properties
  Accessible surface: 627.324  Positive charged surface: 456.356  Negative charged surface: 170.968  Volume: 364.625
  Hydrophobic surface: 484.572  Hydrophilic surface: 142.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.