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KEYORGANICS-ZINC04105186

 MMsINC code: MMs02122990
Type: Neutral
Formula: C18H30N2O
SMILES:   OC(CCCC)CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H30N2O/c1-2-3-9-18(21)14-19-17-10-12-20(13-11-17)15-16-7-5-4-6-8-16/h4-8,17-19,21H,2-3,9-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.451 g/mol  logS: -2.93253  SlogP: 3.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411605  Sterimol/B1: 3.43994  Sterimol/B2: 3.53141  Sterimol/B3: 3.75969
  Sterimol/B4: 6.06835  Sterimol/L: 19.0038 
 
 Surface and Volume Properties
  Accessible surface: 610.605  Positive charged surface: 463.245  Negative charged surface: 147.359  Volume: 323.625
  Hydrophobic surface: 529.934  Hydrophilic surface: 80.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02122991
KEYORGANICS-ZINC04105186