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PUBCHEM-ZINC05596821

 MMsINC code: MMs03318505
Type: Neutral
Formula: C20H20N2
SMILES:   n1(c2CC3N(C(CC3)c2c2c1cccc2)C)-c1ccccc1
InChI:   InChI=1/C20H20N2/c1-21-15-11-12-18(21)20-16-9-5-6-10-17(16)22(19(20)13-15)14-7-3-2-4-8-14/h2-10,15,18H,11-13H2,1H3/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.394 g/mol  logS: -4.15327  SlogP: 4.41737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215735  Sterimol/B1: 2.0817  Sterimol/B2: 3.732  Sterimol/B3: 5.7747
  Sterimol/B4: 7.57939  Sterimol/L: 12.805 
 
 Surface and Volume Properties
  Accessible surface: 512.15  Positive charged surface: 342.444  Negative charged surface: 167.146  Volume: 297.375
  Hydrophobic surface: 503.616  Hydrophilic surface: 8.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03318506
PUBCHEM-ZINC05596821