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CHEMBLOCK-ZINC04686913

 MMsINC code: MMs00568989
Type: Neutral
Formula: C19H25N3O5
SMILES:   O1CCN(CC1)CC=1N(C)C(=O)NC(C=1C(OCC)=O)c1ccc(O)cc1
InChI:   InChI=1/C19H25N3O5/c1-3-27-18(24)16-15(12-22-8-10-26-11-9-22)21(2)19(25)20-17(16)13-4-6-14(23)7-5-13/h4-7,17,23H,3,8-12H2,1-2H3,(H,20,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.425 g/mol  logS: -2.55884  SlogP: 1.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343556  Sterimol/B1: 2.25787  Sterimol/B2: 4.59985  Sterimol/B3: 5.26569
  Sterimol/B4: 10.0666  Sterimol/L: 14.0886 
 
 Surface and Volume Properties
  Accessible surface: 606.731  Positive charged surface: 455.588  Negative charged surface: 151.142  Volume: 354.375
  Hydrophobic surface: 437.569  Hydrophilic surface: 169.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00568990
CHEMBLOCK-ZINC04686913