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PUBCHEM-ZINC06625289

 MMsINC code: MMs03827600
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1ccccc1C(N1CCCCC1C(O)=O)c1ccncc1
InChI:   InChI=1/C19H22N2O3/c1-24-17-8-3-2-6-15(17)18(14-9-11-20-12-10-14)21-13-5-4-7-16(21)19(22)23/h2-3,6,8-12,16,18H,4-5,7,13H2,1H3,(H,22,23)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.56646  SlogP: 3.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.457508  Sterimol/B1: 3.63999  Sterimol/B2: 4.40478  Sterimol/B3: 6.20409
  Sterimol/B4: 6.89178  Sterimol/L: 11.7834 
 
 Surface and Volume Properties
  Accessible surface: 540.67  Positive charged surface: 395.241  Negative charged surface: 145.429  Volume: 316
  Hydrophobic surface: 452.005  Hydrophilic surface: 88.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.