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PUBCHEM-ZINC04982726

 MMsINC code: MMs03187786
Type: Neutral
Formula: C18H22N2O
SMILES:   O(C)c1cc(ccc1)CN1CCCCC1c1cccnc1
InChI:   InChI=1/C18H22N2O/c1-21-17-8-4-6-15(12-17)14-20-11-3-2-9-18(20)16-7-5-10-19-13-16/h4-8,10,12-13,18H,2-3,9,11,14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -2.57062  SlogP: 4.1793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954073  Sterimol/B1: 2.92169  Sterimol/B2: 3.78238  Sterimol/B3: 5.3363
  Sterimol/B4: 5.47765  Sterimol/L: 14.8968 
 
 Surface and Volume Properties
  Accessible surface: 529.306  Positive charged surface: 394.724  Negative charged surface: 134.582  Volume: 296.25
  Hydrophobic surface: 499.126  Hydrophilic surface: 30.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03187787
PUBCHEM-ZINC04982726