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PUBCHEM-ZINC06869703

 MMsINC code: MMs03883746
Type: Neutral
Formula: C18H24N2
SMILES:   N(CC)(CC)c1ccc(cc1)CNCc1ccccc1
InChI:   InChI=1/C18H24N2/c1-3-20(4-2)18-12-10-17(11-13-18)15-19-14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.404 g/mol  logS: -3.47511  SlogP: 4.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874929  Sterimol/B1: 2.2854  Sterimol/B2: 3.67692  Sterimol/B3: 4.5408
  Sterimol/B4: 6.68437  Sterimol/L: 16.3099 
 
 Surface and Volume Properties
  Accessible surface: 575.486  Positive charged surface: 384.518  Negative charged surface: 190.968  Volume: 301.625
  Hydrophobic surface: 489.977  Hydrophilic surface: 85.509
 
 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


MMs03883747
PUBCHEM-ZINC06869703