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NCID-ZINC05706740

 MMsINC code: MMs02487471
Type: Neutral
Formula: C22H25N3O5
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C22H25N3O5/c23-20(27)19-7-4-12-25(19)21(28)18(13-15-8-10-17(26)11-9-15)24-22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19,26H,4,7,12-14H2,(H2,23,27)(H,24,29)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -3.97277  SlogP: 1.97237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688844  Sterimol/B1: 3.42974  Sterimol/B2: 3.73518  Sterimol/B3: 4.77393
  Sterimol/B4: 10.2083  Sterimol/L: 17.2223 
 
 Surface and Volume Properties
  Accessible surface: 709.971  Positive charged surface: 444.666  Negative charged surface: 265.305  Volume: 389.625
  Hydrophobic surface: 505.974  Hydrophilic surface: 203.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.