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PUBCHEM-ZINC00293151

 MMsINC code: MMs02651076
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(CC)c1cc(ccc1OC)CN1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C21H24N2O2/c1-3-25-21-12-15(8-9-20(21)24-2)13-23-11-10-17-16-6-4-5-7-18(16)22-19(17)14-23/h4-9,12,22H,3,10-11,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.07889  SlogP: 4.66627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145455  Sterimol/B1: 2.48216  Sterimol/B2: 2.55913  Sterimol/B3: 6.58637
  Sterimol/B4: 8.17723  Sterimol/L: 16.3537 
 
 Surface and Volume Properties
  Accessible surface: 631.992  Positive charged surface: 462.2  Negative charged surface: 164.66  Volume: 340.75
  Hydrophobic surface: 553.394  Hydrophilic surface: 78.598
 
 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


MMs02651077
PUBCHEM-ZINC00293151