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CHEMDIV-ZINC02907741

 MMsINC code: MMs00888752
Type: Neutral
Formula: C24H33NO2
SMILES:   O(C)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCC
InChI:   InChI=1/C24H33NO2/c1-3-16-24(26,21-12-14-22(27-2)15-13-21)23(20-10-6-4-7-11-20)19-25-17-8-5-9-18-25/h4,6-7,10-15,23,26H,3,5,8-9,16-19H2,1-2H3/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.60645  SlogP: 5.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214765  Sterimol/B1: 2.03693  Sterimol/B2: 4.72675  Sterimol/B3: 4.80107
  Sterimol/B4: 10.9922  Sterimol/L: 15.9485 
 
 Surface and Volume Properties
  Accessible surface: 648.362  Positive charged surface: 494.11  Negative charged surface: 154.253  Volume: 393.875
  Hydrophobic surface: 599.177  Hydrophilic surface: 49.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00888753
CHEMDIV-ZINC02907741