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CHEMBRIDGE-ZINC04745769

 MMsINC code: MMs00782662
Type: Neutral
Formula: C17H26N2
SMILES:   N1(CCCC1)C1CCN(CC1)Cc1ccccc1C
InChI:   InChI=1/C17H26N2/c1-15-6-2-3-7-16(15)14-18-12-8-17(9-13-18)19-10-4-5-11-19/h2-3,6-7,17H,4-5,8-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -2.7329  SlogP: 3.32162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984518  Sterimol/B1: 2.29368  Sterimol/B2: 2.57159  Sterimol/B3: 4.96797
  Sterimol/B4: 6.16967  Sterimol/L: 15.2438 
 
 Surface and Volume Properties
  Accessible surface: 522.233  Positive charged surface: 401.054  Negative charged surface: 121.179  Volume: 287.125
  Hydrophobic surface: 512.799  Hydrophilic surface: 9.434
 
 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


MMs00782663
CHEMBRIDGE-ZINC04745769