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PUBCHEM-ZINC04657682

 MMsINC code: MMs03148455
Type: Neutral
Formula: C20H25NO2
SMILES:   O(c1ccc(cc1OC)CNCc1ccccc1)C1CCCC1
InChI:   InChI=1/C20H25NO2/c1-22-20-13-17(15-21-14-16-7-3-2-4-8-16)11-12-19(20)23-18-9-5-6-10-18/h2-4,7-8,11-13,18,21H,5-6,9-10,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.94996  SlogP: 4.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078483  Sterimol/B1: 2.23885  Sterimol/B2: 2.81817  Sterimol/B3: 5.2689
  Sterimol/B4: 8.94286  Sterimol/L: 17.531 
 
 Surface and Volume Properties
  Accessible surface: 634.123  Positive charged surface: 459.531  Negative charged surface: 174.592  Volume: 331.375
  Hydrophobic surface: 596.651  Hydrophilic surface: 37.472
 
 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


MMs03148456
PUBCHEM-ZINC04657682