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PUBCHEM-ZINC05318714

MMsINC code: MMs03239101

Type: Neutral
Formula: C17H26N2
SMILES:   N(CCCN1C2C(CCCC2)Cc2c1cccc2)C
InChI:   InChI=1/C17H26N2/c1-18-11-6-12-19-16-9-4-2-7-14(16)13-15-8-3-5-10-17(15)19/h2,4,7,9,15,17-18H,3,5-6,8,10-13H2,1H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -2.81057  SlogP: 3.21737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968134  Sterimol/B1: 3.59831  Sterimol/B2: 3.87669  Sterimol/B3: 5.27826
  Sterimol/B4: 6.43418  Sterimol/L: 14.1033 
 
 Surface and Volume Properties
  Accessible surface: 508.659  Positive charged surface: 397.148  Negative charged surface: 111.511  Volume: 282.75
  Hydrophobic surface: 476.587  Hydrophilic surface: 32.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03239102
PUBCHEM-ZINC05318714