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PUBCHEM-ZINC03683520

 MMsINC code: MMs03041123
Type: Neutral
Formula: C17H27N3
SMILES:   N1(CCN(CC1)Cc1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C17H27N3/c1-18-9-7-17(8-10-18)20-13-11-19(12-14-20)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.424 g/mol  logS: -1.75333  SlogP: 2.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568018  Sterimol/B1: 3.32244  Sterimol/B2: 3.4624  Sterimol/B3: 3.72249
  Sterimol/B4: 5.28897  Sterimol/L: 16.8393 
 
 Surface and Volume Properties
  Accessible surface: 539.468  Positive charged surface: 447.998  Negative charged surface: 91.4707  Volume: 296.25
  Hydrophobic surface: 529.436  Hydrophilic surface: 10.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03041124
PUBCHEM-ZINC03683520