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PUBCHEM-ZINC01852598

 MMsINC code: MMs02826503
Type: Neutral
Formula: C17H26N2
SMILES:   N1(CCCCC1)C1(CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C17H26N2/c1-18-14-10-17(11-15-18,16-8-4-2-5-9-16)19-12-6-3-7-13-19/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)=134.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -2.46075  SlogP: 3.4049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240398  Sterimol/B1: 3.63296  Sterimol/B2: 3.68852  Sterimol/B3: 5.12671
  Sterimol/B4: 6.54617  Sterimol/L: 12.6488 
 
 Surface and Volume Properties
  Accessible surface: 480.593  Positive charged surface: 375.902  Negative charged surface: 104.69  Volume: 281.25
  Hydrophobic surface: 477.454  Hydrophilic surface: 3.139
 
 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


MMs02826504
PUBCHEM-ZINC01852598