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CHEMDIV-ZINC02907743

 MMsINC code: MMs00888754
Type: Neutral
Formula: C24H33NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CC
InChI:   InChI=1/C24H33NO2/c1-3-24(26,21-13-15-22(16-14-21)27-4-2)23(20-11-7-5-8-12-20)19-25-17-9-6-10-18-25/h5,7-8,11-16,23,26H,3-4,6,9-10,17-19H2,1-2H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.41844  SlogP: 5.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126181  Sterimol/B1: 2.4093  Sterimol/B2: 3.42826  Sterimol/B3: 5.54141
  Sterimol/B4: 8.7392  Sterimol/L: 16.9081 
 
 Surface and Volume Properties
  Accessible surface: 632.201  Positive charged surface: 467.624  Negative charged surface: 164.576  Volume: 391.375
  Hydrophobic surface: 563.46  Hydrophilic surface: 68.741
 
 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


MMs00888755
CHEMDIV-ZINC02907743