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CHEMDIV-ZINC02907739

 MMsINC code: MMs00888750
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)=149.725 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: 0.157019  Sterimol/B1: 2.1837  Sterimol/B2: 2.53195  Sterimol/B3: 5.0864
  Sterimol/B4: 11.4862  Sterimol/L: 15.8243 
 
 Surface and Volume Properties
  Accessible surface: 634.511  Positive charged surface: 489.623  Negative charged surface: 144.888  Volume: 387.875
  Hydrophobic surface: 587.184  Hydrophilic surface: 47.327
 
 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


MMs00888751
CHEMDIV-ZINC02907739