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PUBCHEM-ZINC02862540

 MMsINC code: MMs02944919
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CCC)c1cc(OCCN2CCN(CC2)CC)ccc1
InChI:   InChI=1/C17H28N2O2/c1-3-13-20-16-6-5-7-17(15-16)21-14-12-19-10-8-18(4-2)9-11-19/h5-7,15H,3-4,8-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.28645  SlogP: 2.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658095  Sterimol/B1: 3.02113  Sterimol/B2: 3.9901  Sterimol/B3: 4.04264
  Sterimol/B4: 6.52191  Sterimol/L: 18.4555 
 
 Surface and Volume Properties
  Accessible surface: 615.737  Positive charged surface: 485.905  Negative charged surface: 129.832  Volume: 315.25
  Hydrophobic surface: 555.975  Hydrophilic surface: 59.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02944920
PUBCHEM-ZINC02862540