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PUBCHEM-ZINC02015279

 MMsINC code: MMs02851655
Type: Neutral
Formula: C18H20N2O
SMILES:   O=C(C(N1CCNCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H20N2O/c21-18(16-9-5-2-6-10-16)17(15-7-3-1-4-8-15)20-13-11-19-12-14-20/h1-10,17,19H,11-14H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -3.27136  SlogP: 2.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14669  Sterimol/B1: 2.53995  Sterimol/B2: 3.17989  Sterimol/B3: 4.10466
  Sterimol/B4: 8.9149  Sterimol/L: 13.7828 
 
 Surface and Volume Properties
  Accessible surface: 520.369  Positive charged surface: 342.929  Negative charged surface: 177.44  Volume: 289.125
  Hydrophobic surface: 469.939  Hydrophilic surface: 50.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02851656
PUBCHEM-ZINC02015279