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PUBCHEM-ZINC03605028

 MMsINC code: MMs03020181
Type: Neutral
Formula: C23H27NO2
SMILES:   O(CC(O)CNCC(CC)c1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H27NO2/c1-2-18(19-9-4-3-5-10-19)15-24-16-21(25)17-26-23-14-8-12-20-11-6-7-13-22(20)23/h3-14,18,21,24-25H,2,15-17H2,1H3/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -5.4239  SlogP: 4.3629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300026  Sterimol/B1: 2.18779  Sterimol/B2: 2.57932  Sterimol/B3: 4.65039
  Sterimol/B4: 7.65457  Sterimol/L: 20.5833 
 
 Surface and Volume Properties
  Accessible surface: 669.594  Positive charged surface: 422.071  Negative charged surface: 237.166  Volume: 368
  Hydrophobic surface: 600.532  Hydrophilic surface: 69.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020182
PUBCHEM-ZINC03605028