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PUBCHEM-ZINC04568344

MMsINC code: MMs03135659

Type: Neutral
Formula: C19H32N2O
SMILES:   O(CCCCCCN1CCNCC1)c1cc(ccc1)C(C)C
InChI:   InChI=1/C19H32N2O/c1-17(2)18-8-7-9-19(16-18)22-15-6-4-3-5-12-21-13-10-20-11-14-21/h7-9,16-17,20H,3-6,10-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.478 g/mol  logS: -3.56037  SlogP: 3.6544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021316  Sterimol/B1: 2.27213  Sterimol/B2: 2.71673  Sterimol/B3: 4.78461
  Sterimol/B4: 5.21648  Sterimol/L: 21.5549 
 
 Surface and Volume Properties
  Accessible surface: 654.202  Positive charged surface: 523.998  Negative charged surface: 130.204  Volume: 338.875
  Hydrophobic surface: 574.297  Hydrophilic surface: 79.905
 
 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


MMs03135660
PUBCHEM-ZINC04568344