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PUBCHEM-ZINC05847895

 MMsINC code: MMs03414862
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C(c1ccccc1)c1ccccc1)CCOCCN(CC)CC
InChI:   InChI=1/C21H29NO2/c1-3-22(4-2)15-16-23-17-18-24-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -3.96393  SlogP: 4.2465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121473  Sterimol/B1: 3.71438  Sterimol/B2: 4.24184  Sterimol/B3: 4.50522
  Sterimol/B4: 7.19749  Sterimol/L: 17.0424 
 
 Surface and Volume Properties
  Accessible surface: 633.953  Positive charged surface: 452.753  Negative charged surface: 181.2  Volume: 359
  Hydrophobic surface: 591.637  Hydrophilic surface: 42.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03414863
PUBCHEM-ZINC05847895