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ENAMINE-ZINC03359064

 MMsINC code: MMs01394701
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(CCC)c1cc(O)c(cc1)C1NC(=O)NC(=C)C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H25N3O5/c1-4-11-30-16-9-10-17(18(26)12-16)20-19(13(2)23-22(28)25-20)21(27)24-14-5-7-15(29-3)8-6-14/h5-10,12,19-20,26H,2,4,11H2,1,3H3,(H,24,27)(H2,23,25,28)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.10355  SlogP: 3.4076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0547312  Sterimol/B1: 4.08126  Sterimol/B2: 4.42251  Sterimol/B3: 4.54966
  Sterimol/B4: 5.09555  Sterimol/L: 22.7016 
 
 Surface and Volume Properties
  Accessible surface: 700.683  Positive charged surface: 463.961  Negative charged surface: 236.722  Volume: 386.375
  Hydrophobic surface: 481.896  Hydrophilic surface: 218.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.