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CHEMDIV-ZINC02119141

 MMsINC code: MMs00870860
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CCCC)c1cc(ccc1)CN1CCCCC1c1cccnc1
InChI:   InChI=1/C21H28N2O/c1-2-3-14-24-20-10-6-8-18(15-20)17-23-13-5-4-11-21(23)19-9-7-12-22-16-19/h6-10,12,15-16,21H,2-5,11,13-14,17H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -3.61482  SlogP: 5.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836728  Sterimol/B1: 3.10974  Sterimol/B2: 4.82273  Sterimol/B3: 5.5667
  Sterimol/B4: 6.20787  Sterimol/L: 16.9418 
 
 Surface and Volume Properties
  Accessible surface: 626.956  Positive charged surface: 464.235  Negative charged surface: 162.721  Volume: 349.125
  Hydrophobic surface: 577.499  Hydrophilic surface: 49.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00870861
CHEMDIV-ZINC02119141