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PUBCHEM-ZINC05524454

 MMsINC code: MMs03297159
Type: Neutral
Formula: C17H28N2
SMILES:   N1(CCN(CC1)C(CC)CC)Cc1cc(ccc1)C
InChI:   InChI=1/C17H28N2/c1-4-17(5-2)19-11-9-18(10-12-19)14-16-8-6-7-15(3)13-16/h6-8,13,17H,4-5,9-12,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -2.83494  SlogP: 3.56762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121891  Sterimol/B1: 2.35151  Sterimol/B2: 3.47859  Sterimol/B3: 4.67987
  Sterimol/B4: 6.73262  Sterimol/L: 15.184 
 
 Surface and Volume Properties
  Accessible surface: 535.615  Positive charged surface: 396.614  Negative charged surface: 139.001  Volume: 294.75
  Hydrophobic surface: 488.077  Hydrophilic surface: 47.538
 
 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


MMs03297160
PUBCHEM-ZINC05524454