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PUBCHEM-ZINC05976748

 MMsINC code: MMs03472181
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(C)c1cc(CN2CCNCC2)c(OC)cc1C(C)(C)C
InChI:   InChI=1/C17H28N2O2/c1-17(2,3)14-11-15(20-4)13(10-16(14)21-5)12-19-8-6-18-7-9-19/h10-11,18H,6-9,12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.979  SlogP: 2.6729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118653  Sterimol/B1: 3.49738  Sterimol/B2: 3.54399  Sterimol/B3: 4.05119
  Sterimol/B4: 7.67543  Sterimol/L: 14.5506 
 
 Surface and Volume Properties
  Accessible surface: 552.64  Positive charged surface: 471.34  Negative charged surface: 81.2998  Volume: 313.125
  Hydrophobic surface: 460.645  Hydrophilic surface: 91.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03472182
PUBCHEM-ZINC05976748