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PUBCHEM-ZINC00291968

 MMsINC code: MMs02650877
Type: Neutral
Formula: C18H22N2O
SMILES:   Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C18H22N2O/c1-15-4-2-3-5-18(15)20-12-10-19(11-13-20)14-16-6-8-17(21)9-7-16/h2-9,21H,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -2.92544  SlogP: 3.28922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116101  Sterimol/B1: 2.17054  Sterimol/B2: 3.01665  Sterimol/B3: 5.24055
  Sterimol/B4: 6.53239  Sterimol/L: 16.3578 
 
 Surface and Volume Properties
  Accessible surface: 542.781  Positive charged surface: 371.098  Negative charged surface: 171.682  Volume: 295.875
  Hydrophobic surface: 473.263  Hydrophilic surface: 69.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02650878
PUBCHEM-ZINC00291968