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NCID-ZINC05706628

 MMsINC code: MMs02487353
Type: Neutral
Formula: C22H27N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(=O)N
InChI:   InChI=1/C22H27N3O5/c1-2-6-18(25-22(29)30-14-16-7-4-3-5-8-16)21(28)24-19(20(23)27)13-15-9-11-17(26)12-10-15/h3-5,7-12,18-19,26H,2,6,13-14H2,1H3,(H2,23,27)(H,24,28)(H,25,29)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.57058  SlogP: 2.26627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847826  Sterimol/B1: 2.11754  Sterimol/B2: 2.59452  Sterimol/B3: 6.19352
  Sterimol/B4: 10.1536  Sterimol/L: 18.1217 
 
 Surface and Volume Properties
  Accessible surface: 717.143  Positive charged surface: 448.223  Negative charged surface: 268.92  Volume: 398.75
  Hydrophobic surface: 466.971  Hydrophilic surface: 250.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.