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PUBCHEM-ZINC00295328

 MMsINC code: MMs02651367
Type: Neutral
Formula: C18H22N2O
SMILES:   Oc1cc(ccc1)CN1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C18H22N2O/c1-15-5-2-3-8-18(15)20-11-9-19(10-12-20)14-16-6-4-7-17(21)13-16/h2-8,13,21H,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.643 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: 0.115391  Sterimol/B1: 1.969  Sterimol/B2: 3.79101  Sterimol/B3: 4.79269
  Sterimol/B4: 6.8231  Sterimol/L: 15.7277 
 
 Surface and Volume Properties
  Accessible surface: 541.812  Positive charged surface: 371.452  Negative charged surface: 170.36  Volume: 295.125
  Hydrophobic surface: 472.452  Hydrophilic surface: 69.36
 
 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


MMs02651368
PUBCHEM-ZINC00295328