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PUBCHEM-ZINC04568340

 MMsINC code: MMs03135651
Type: Neutral
Formula: C16H26N2O
SMILES:   O(CCCCCCN1CCNCC1)c1ccccc1
InChI:   InChI=1/C16H26N2O/c1(6-12-18-13-10-17-11-14-18)2-7-15-19-16-8-4-3-5-9-16/h3-5,8-9,17H,1-2,6-7,10-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -2.05601  SlogP: 2.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198539  Sterimol/B1: 2.97501  Sterimol/B2: 3.23869  Sterimol/B3: 3.37642
  Sterimol/B4: 4.49159  Sterimol/L: 19.5045 
 
 Surface and Volume Properties
  Accessible surface: 579.801  Positive charged surface: 453.981  Negative charged surface: 125.821  Volume: 291.375
  Hydrophobic surface: 538.01  Hydrophilic surface: 41.791
 
 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


MMs03135652
PUBCHEM-ZINC04568340