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ENAMINE-ZINC06186884

 MMsINC code: MMs01659459
Type: Neutral
Formula: C18H21N2+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1C(C)(C)C)cccc2
InChI:   InChI=1/C18H20N2/c1-18(2,3)17-19-15-11-7-8-12-16(15)20(17)13-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -4.0397  SlogP: 4.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216773  Sterimol/B1: 3.59133  Sterimol/B2: 3.76745  Sterimol/B3: 4.3835
  Sterimol/B4: 7.80722  Sterimol/L: 12.4189 
 
 Surface and Volume Properties
  Accessible surface: 508.515  Positive charged surface: 325.14  Negative charged surface: 183.375  Volume: 289.5
  Hydrophobic surface: 436.787  Hydrophilic surface: 71.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01659460
ENAMINE-ZINC06186884