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AURORAFEINCHEMIE-ZINC04026713

 MMsINC code: MMs00461833
Type: Neutral
Formula: C22H39NO2
SMILES:   OC1CC2CCC3C4CCC(N(CCO)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H39NO2/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(23(3)12-13-24)22(18,2)11-9-19(17)21/h15-20,24-25H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.559 g/mol  logS: -4.55031  SlogP: 3.6827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125689  Sterimol/B1: 2.37975  Sterimol/B2: 4.46912  Sterimol/B3: 4.50949
  Sterimol/B4: 5.9666  Sterimol/L: 16.4614 
 
 Surface and Volume Properties
  Accessible surface: 570.68  Positive charged surface: 467.52  Negative charged surface: 103.159  Volume: 367.375
  Hydrophobic surface: 450.153  Hydrophilic surface: 120.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs00461834
AURORAFEINCHEMIE-ZINC04026713