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PUBCHEM-ZINC06382413

 MMsINC code: MMs03697398
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(C(CN(CC)CC)COC(=O)Nc1ccccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C21H27N3O4/c1-3-24(4-2)15-19(28-21(26)23-18-13-9-6-10-14-18)16-27-20(25)22-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -4.28935  SlogP: 4.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919662  Sterimol/B1: 2.13689  Sterimol/B2: 2.63637  Sterimol/B3: 5.75776
  Sterimol/B4: 8.02149  Sterimol/L: 19.873 
 
 Surface and Volume Properties
  Accessible surface: 696.535  Positive charged surface: 463.704  Negative charged surface: 232.831  Volume: 384.75
  Hydrophobic surface: 567.854  Hydrophilic surface: 128.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03697399
PUBCHEM-ZINC06382413