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PUBCHEM-ZINC06869112

 MMsINC code: MMs03883374
Type: Neutral
Formula: C18H22N2
SMILES:   n1(c2c(cc(cc2)CNCCC)c2c1cccc2)CC
InChI:   InChI=1/C18H22N2/c1-3-11-19-13-14-9-10-18-16(12-14)15-7-5-6-8-17(15)20(18)4-2/h5-10,12,19H,3-4,11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.388 g/mol  logS: -4.01216  SlogP: 4.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400932  Sterimol/B1: 2.57377  Sterimol/B2: 3.87166  Sterimol/B3: 5.06787
  Sterimol/B4: 5.54051  Sterimol/L: 16.1628 
 
 Surface and Volume Properties
  Accessible surface: 553.22  Positive charged surface: 365.92  Negative charged surface: 175.853  Volume: 293.625
  Hydrophobic surface: 485.652  Hydrophilic surface: 67.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03883375
PUBCHEM-ZINC06869112