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CHEMBRIDGE-ZINC04842472

 MMsINC code: MMs00799782
Type: Neutral
Formula: C18H30N2O2
SMILES:   O(CCCC)c1ccccc1OCCCN1CCN(CC1)C
InChI:   InChI=1/C18H30N2O2/c1-3-4-15-21-17-8-5-6-9-18(17)22-16-7-10-20-13-11-19(2)12-14-20/h5-6,8-9H,3-4,7,10-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -2.67623  SlogP: 2.8818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239423  Sterimol/B1: 1.969  Sterimol/B2: 2.9532  Sterimol/B3: 3.40182
  Sterimol/B4: 10.6532  Sterimol/L: 18.5389 
 
 Surface and Volume Properties
  Accessible surface: 644.089  Positive charged surface: 529.804  Negative charged surface: 114.285  Volume: 333.375
  Hydrophobic surface: 605.876  Hydrophilic surface: 38.213
 
 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


MMs00799783
CHEMBRIDGE-ZINC04842472