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PUBCHEM-ZINC05649943

 MMsINC code: MMs03336070
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C(=O)Cc1cc2CCCCc2cc1)CCN(CC)CC
InChI:   InChI=1/C18H27NO2/c1-3-19(4-2)11-12-21-18(20)14-15-9-10-16-7-5-6-8-17(16)13-15/h9-10,13H,3-8,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -4.25663  SlogP: 2.99281  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543838  Sterimol/B1: 2.39929  Sterimol/B2: 3.54643  Sterimol/B3: 3.65243
  Sterimol/B4: 6.22943  Sterimol/L: 17.0957 
 
 Surface and Volume Properties
  Accessible surface: 595.631  Positive charged surface: 453.814  Negative charged surface: 141.817  Volume: 312.5
  Hydrophobic surface: 522.13  Hydrophilic surface: 73.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03336071
PUBCHEM-ZINC05649943