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PUBCHEM-ZINC06500168

 MMsINC code: MMs03769637
Type: Neutral
Formula: C17H26N2O2
SMILES:   Oc1ccccc1CN1CCC(CC1)C(=O)NC(CC)C
InChI:   InChI=1/C17H26N2O2/c1-3-13(2)18-17(21)14-8-10-19(11-9-14)12-15-6-4-5-7-16(15)20/h4-7,13-14,20H,3,8-12H2,1-2H3,(H,18,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.232  SlogP: 2.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103984  Sterimol/B1: 2.40073  Sterimol/B2: 4.51246  Sterimol/B3: 4.62978
  Sterimol/B4: 5.38682  Sterimol/L: 15.6195 
 
 Surface and Volume Properties
  Accessible surface: 570.477  Positive charged surface: 410.348  Negative charged surface: 160.129  Volume: 306.125
  Hydrophobic surface: 453.075  Hydrophilic surface: 117.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03769638
PUBCHEM-ZINC06500168