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PUBCHEM-ZINC06382449

 MMsINC code: MMs03697497
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.172 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: 0.0837178  Sterimol/B1: 2.54401  Sterimol/B2: 3.34727  Sterimol/B3: 4.51068
  Sterimol/B4: 10.0261  Sterimol/L: 19.4851 
 
 Surface and Volume Properties
  Accessible surface: 691.188  Positive charged surface: 461.579  Negative charged surface: 229.608  Volume: 381.625
  Hydrophobic surface: 562.149  Hydrophilic surface: 129.039
 
 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


MMs03697498
PUBCHEM-ZINC06382449