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PUBCHEM-ZINC05751916

 MMsINC code: MMs03371190
Type: Neutral
Formula: C22H27NO2
SMILES:   O(C(=O)c1ccc(cc1)-c1ccccc1)CCCN1CCCCC1C
InChI:   InChI=1/C22H27NO2/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)21-13-11-20(12-14-21)19-9-3-2-4-10-19/h2-4,9-14,18H,5-8,15-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.37401  SlogP: 4.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211203  Sterimol/B1: 2.37102  Sterimol/B2: 3.0352  Sterimol/B3: 4.80111
  Sterimol/B4: 6.17659  Sterimol/L: 21.0587 
 
 Surface and Volume Properties
  Accessible surface: 655.908  Positive charged surface: 424.772  Negative charged surface: 220.902  Volume: 356
  Hydrophobic surface: 598.492  Hydrophilic surface: 57.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03371191
PUBCHEM-ZINC05751916