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PUBCHEM-ZINC03725169

 MMsINC code: MMs03057696
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(C)c1ccc(OC)cc1C(N1CCNCC1)CCCC
InChI:   InChI=1/C17H28N2O2/c1-4-5-6-16(19-11-9-18-10-12-19)15-13-14(20-2)7-8-17(15)21-3/h7-8,13,16,18H,4-6,9-12H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.83229  SlogP: 2.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287159  Sterimol/B1: 3.74708  Sterimol/B2: 3.9032  Sterimol/B3: 5.89468
  Sterimol/B4: 7.60235  Sterimol/L: 13.6508 
 
 Surface and Volume Properties
  Accessible surface: 564.787  Positive charged surface: 480.338  Negative charged surface: 84.4485  Volume: 309.375
  Hydrophobic surface: 498.363  Hydrophilic surface: 66.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03057697
PUBCHEM-ZINC03725169