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PUBCHEM-ZINC01926489

 MMsINC code: MMs02830853
Type: Neutral
Formula: C19H22N2O3
SMILES:   O=C1NCCN(Cc2cc3c(cc2)cccc3)C1CC(OCC)=O
InChI:   InChI=1/C19H22N2O3/c1-2-24-18(22)12-17-19(23)20-9-10-21(17)13-14-7-8-15-5-3-4-6-16(15)11-14/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,20,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -4.07292  SlogP: 2.3598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130662  Sterimol/B1: 2.19816  Sterimol/B2: 3.66783  Sterimol/B3: 3.86434
  Sterimol/B4: 9.65844  Sterimol/L: 13.9721 
 
 Surface and Volume Properties
  Accessible surface: 570.532  Positive charged surface: 378.073  Negative charged surface: 182.844  Volume: 318.5
  Hydrophobic surface: 460.175  Hydrophilic surface: 110.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02830854
PUBCHEM-ZINC01926489