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PUBCHEM-ZINC03619905

 MMsINC code: MMs03023927
Type: Neutral
Formula: C17H26N2
SMILES:   N1(CCN(CC1)C)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C17H26N2/c1-18-12-14-19(15-13-18)17(10-6-3-7-11-17)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -2.7742  SlogP: 3.4049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238868  Sterimol/B1: 3.56897  Sterimol/B2: 3.69355  Sterimol/B3: 6.00889
  Sterimol/B4: 6.03172  Sterimol/L: 12.1182 
 
 Surface and Volume Properties
  Accessible surface: 478.744  Positive charged surface: 378.492  Negative charged surface: 100.252  Volume: 281.375
  Hydrophobic surface: 476.396  Hydrophilic surface: 2.348
 
 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


MMs03023928
PUBCHEM-ZINC03619905