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CHEMBRIDGE-ZINC04776914

 MMsINC code: MMs00786445
Type: Neutral
Formula: C19H25N3O4
SMILES:   O=C1NC2C(N(C(=O)Nc3ccccc3)C1CC(OCC)=O)CCCC2
InChI:   InChI=1/C19H25N3O4/c1-2-26-17(23)12-16-18(24)21-14-10-6-7-11-15(14)22(16)19(25)20-13-8-4-3-5-9-13/h3-5,8-9,14-16H,2,6-7,10-12H2,1H3,(H,20,25)(H,21,24)/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.21683  SlogP: 2.2833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0994076  Sterimol/B1: 3.21181  Sterimol/B2: 3.98508  Sterimol/B3: 4.23719
  Sterimol/B4: 8.73831  Sterimol/L: 15.3404 
 
 Surface and Volume Properties
  Accessible surface: 599.611  Positive charged surface: 410.938  Negative charged surface: 188.673  Volume: 336.875
  Hydrophobic surface: 479.68  Hydrophilic surface: 119.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.