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PUBCHEM-ZINC02019882

 MMsINC code: MMs02855460
Type: Neutral
Formula: C18H20BrN
SMILES:   BrC(CN(CC)C1c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C18H20BrN/c1-3-20(12-13(2)19)18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18H,3,12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.269 g/mol  logS: -5.55306  SlogP: 5.3771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.525678  Sterimol/B1: 2.12773  Sterimol/B2: 5.2577  Sterimol/B3: 6.19581
  Sterimol/B4: 7.49358  Sterimol/L: 11.0582 
 
 Surface and Volume Properties
  Accessible surface: 512.598  Positive charged surface: 279.806  Negative charged surface: 225.878  Volume: 305
  Hydrophobic surface: 410.472  Hydrophilic surface: 102.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02855461
PUBCHEM-ZINC02019882