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PUBCHEM-ZINC01456842

 MMsINC code: MMs02807869
Type: Neutral
Formula: C20H30N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)CC1CCC=CC1
InChI:   InChI=1/C20H30N2O2/c1-23-19-9-8-18(20(14-19)24-2)16-22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-4,8-9,14,17H,5-7,10-13,15-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -2.41387  SlogP: 3.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680433  Sterimol/B1: 2.13432  Sterimol/B2: 2.5631  Sterimol/B3: 4.92332
  Sterimol/B4: 7.96819  Sterimol/L: 18.8022 
 
 Surface and Volume Properties
  Accessible surface: 631.235  Positive charged surface: 532.099  Negative charged surface: 99.1362  Volume: 350.25
  Hydrophobic surface: 582.691  Hydrophilic surface: 48.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02807870
PUBCHEM-ZINC01456842