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PUBCHEM-ZINC03772342

 MMsINC code: MMs03075591
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C)c1cc(ccc1OC)CCNCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H24N2O2/c1-22-14-16(17-6-4-5-7-18(17)22)13-21-11-10-15-8-9-19(23-2)20(12-15)24-3/h4-9,12,14,21H,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.23942  SlogP: 4.15337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245006  Sterimol/B1: 3.1397  Sterimol/B2: 3.18734  Sterimol/B3: 3.20297
  Sterimol/B4: 7.65296  Sterimol/L: 18.672 
 
 Surface and Volume Properties
  Accessible surface: 639.584  Positive charged surface: 476.124  Negative charged surface: 158.71  Volume: 339.75
  Hydrophobic surface: 587.587  Hydrophilic surface: 51.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03075592
PUBCHEM-ZINC03772342