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PUBCHEM-ZINC05833398

 MMsINC code: MMs03406707
Type: Neutral
Formula: C19H25NO
SMILES:   Oc1cc(ccc1)CCN(CCc1ccccc1)CCC
InChI:   InChI=1/C19H25NO/c1-2-13-20(14-11-17-7-4-3-5-8-17)15-12-18-9-6-10-19(21)16-18/h3-10,16,21H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -3.3142  SlogP: 3.88934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788169  Sterimol/B1: 2.25006  Sterimol/B2: 3.09633  Sterimol/B3: 3.80911
  Sterimol/B4: 9.7016  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 596.698  Positive charged surface: 387.141  Negative charged surface: 209.557  Volume: 314
  Hydrophobic surface: 522.081  Hydrophilic surface: 74.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03406708
PUBCHEM-ZINC05833398