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PUBCHEM-ZINC06026367

 MMsINC code: MMs03501247
Type: Neutral
Formula: C17H29N3O
SMILES:   Oc1cc(N(CC)CC)ccc1CN1CCCN(CC1)C
InChI:   InChI=1/C17H29N3O/c1-4-20(5-2)16-8-7-15(17(21)13-16)14-19-10-6-9-18(3)11-12-19/h7-8,13,21H,4-6,9-12,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.439 g/mol  logS: -1.72471  SlogP: 2.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128379  Sterimol/B1: 2.41579  Sterimol/B2: 3.23222  Sterimol/B3: 5.72234
  Sterimol/B4: 5.89803  Sterimol/L: 14.8346 
 
 Surface and Volume Properties
  Accessible surface: 562.239  Positive charged surface: 465.421  Negative charged surface: 96.8183  Volume: 315.625
  Hydrophobic surface: 455.829  Hydrophilic surface: 106.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03501248
PUBCHEM-ZINC06026367