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PUBCHEM-ZINC06026598

 MMsINC code: MMs03501498
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CC)c1cc2c(cc1OCC)CCNC2c1ncccc1C
InChI:   InChI=1/C19H24N2O2/c1-4-22-16-11-14-8-10-21-19(15(14)12-17(16)23-5-2)18-13(3)7-6-9-20-18/h6-7,9,11-12,19,21H,4-5,8,10H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.88758  SlogP: 3.51799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139121  Sterimol/B1: 4.13184  Sterimol/B2: 4.60939  Sterimol/B3: 6.35318
  Sterimol/B4: 6.5468  Sterimol/L: 14.7005 
 
 Surface and Volume Properties
  Accessible surface: 592.974  Positive charged surface: 440.467  Negative charged surface: 152.506  Volume: 320.75
  Hydrophobic surface: 502.938  Hydrophilic surface: 90.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03501499
PUBCHEM-ZINC06026598