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IFLAB-ZINC04554439

 MMsINC code: MMs02059169
Type: Neutral
Formula: C19H27N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCCC)c1cc2OCOc2cc1
InChI:   InChI=1/C19H27N3O5/c1-2-3-6-20-18(23)19(24)21-12-15(22-7-9-25-10-8-22)14-4-5-16-17(11-14)27-13-26-16/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,20,23)(H,21,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.441 g/mol  logS: -2.89225  SlogP: 0.9166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423828  Sterimol/B1: 3.7191  Sterimol/B2: 3.84106  Sterimol/B3: 4.05283
  Sterimol/B4: 6.2423  Sterimol/L: 21.0941 
 
 Surface and Volume Properties
  Accessible surface: 664.654  Positive charged surface: 504.233  Negative charged surface: 160.421  Volume: 360
  Hydrophobic surface: 476.418  Hydrophilic surface: 188.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059170
IFLAB-ZINC04554439