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PUBCHEM-ZINC05955152

 MMsINC code: MMs03458925
Type: Neutral
Formula: C19H22N2O
SMILES:   OC1n2c3C4N(CCc3c3c2cccc3)CC=CC4(C1)CC
InChI:   InChI=1/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-7,9,16,18,22H,2,8,10-12H2,1H3/t16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -2.93396  SlogP: 3.59227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146756  Sterimol/B1: 3.41694  Sterimol/B2: 3.91121  Sterimol/B3: 4.50122
  Sterimol/B4: 6.51263  Sterimol/L: 14.1823 
 
 Surface and Volume Properties
  Accessible surface: 488.184  Positive charged surface: 340.392  Negative charged surface: 143.364  Volume: 290.375
  Hydrophobic surface: 404.503  Hydrophilic surface: 83.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03458926
PUBCHEM-ZINC05955152