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PUBCHEM-ZINC02019720

 MMsINC code: MMs02855322
Type: Neutral
Formula: C22H37NO
SMILES:   O(CCN(C)C)C1(CCCCC1C(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C22H37NO/c1-17(2)19-11-7-8-13-21(19)22(24-16-15-23(5)6)14-10-9-12-20(22)18(3)4/h7-8,11,13,17-18,20H,9-10,12,14-16H2,1-6H3/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.544 g/mol  logS: -5.60668  SlogP: 5.7412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336974  Sterimol/B1: 4.21219  Sterimol/B2: 4.57869  Sterimol/B3: 5.15562
  Sterimol/B4: 6.20638  Sterimol/L: 13.6839 
 
 Surface and Volume Properties
  Accessible surface: 573.7  Positive charged surface: 442.504  Negative charged surface: 131.196  Volume: 370.25
  Hydrophobic surface: 508.817  Hydrophilic surface: 64.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02855323
PUBCHEM-ZINC02019720