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PUBCHEM-ZINC03739606

 MMsINC code: MMs03065887
Type: Neutral
Formula: C20H24N2
SMILES:   [nH]1c2c(cc(cc2)C)c(CCCCN)c1-c1ccc(cc1)C
InChI:   InChI=1/C20H24N2/c1-14-6-9-16(10-7-14)20-17(5-3-4-12-21)18-13-15(2)8-11-19(18)22-20/h6-11,13,22H,3-5,12,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -5.14773  SlogP: 4.73311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835548  Sterimol/B1: 3.43175  Sterimol/B2: 3.54032  Sterimol/B3: 3.58418
  Sterimol/B4: 9.11207  Sterimol/L: 15.826 
 
 Surface and Volume Properties
  Accessible surface: 593.494  Positive charged surface: 401.18  Negative charged surface: 187.569  Volume: 319.5
  Hydrophobic surface: 504.867  Hydrophilic surface: 88.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065888
PUBCHEM-ZINC03739606