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PUBCHEM-ZINC06616588

 MMsINC code: MMs03821853
Type: Neutral
Formula: C19H23N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)NC1CCCC1)CO
InChI:   InChI=1/C19H23N3O4/c23-12-16(19(26)20-13-5-1-2-6-13)21-18(25)15-11-14(7-8-17(15)24)22-9-3-4-10-22/h3-4,7-11,13,16,23-24H,1-2,5-6,12H2,(H,20,26)(H,21,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -2.2561  SlogP: 1.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052038  Sterimol/B1: 2.48647  Sterimol/B2: 4.09203  Sterimol/B3: 4.43077
  Sterimol/B4: 9.31508  Sterimol/L: 17.2651 
 
 Surface and Volume Properties
  Accessible surface: 632.189  Positive charged surface: 394.257  Negative charged surface: 237.932  Volume: 342.75
  Hydrophobic surface: 449.791  Hydrophilic surface: 182.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.