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PUBCHEM-ZINC05572900

 MMsINC code: MMs03310684
Type: Neutral
Formula: C23H33NO2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(C(C)c1ccc(OC)cc1)C
InChI:   InChI=1/C23H33NO2/c1-6-24(7-2)16-17-26-23-14-10-21(11-15-23)19(4)18(3)20-8-12-22(25-5)13-9-20/h8-15,18-19H,6-7,16-17H2,1-5H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.522 g/mol  logS: -5.55969  SlogP: 5.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803064  Sterimol/B1: 3.03107  Sterimol/B2: 4.6902  Sterimol/B3: 5.2263
  Sterimol/B4: 7.87591  Sterimol/L: 16.4921 
 
 Surface and Volume Properties
  Accessible surface: 683.67  Positive charged surface: 510.384  Negative charged surface: 173.286  Volume: 387.875
  Hydrophobic surface: 590.367  Hydrophilic surface: 93.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03310685
PUBCHEM-ZINC05572900