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CHEMBLOCK-ZINC04722804

 MMsINC code: MMs00573959
Type: Neutral
Formula: C19H19N2+
SMILES:   [nH+]1c2c(CCCC2c2ccccc2)c(N)c2c1cccc2
InChI:   InChI=1/C19H18N2/c20-18-15-9-4-5-12-17(15)21-19-14(10-6-11-16(18)19)13-7-2-1-3-8-13/h1-5,7-9,12,14H,6,10-11H2,(H2,20,21)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.375 g/mol  logS: -4.40118  SlogP: 3.70427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116512  Sterimol/B1: 3.47591  Sterimol/B2: 3.78957  Sterimol/B3: 4.32353
  Sterimol/B4: 7.87784  Sterimol/L: 12.8809 
 
 Surface and Volume Properties
  Accessible surface: 516.116  Positive charged surface: 333.415  Negative charged surface: 176.694  Volume: 287
  Hydrophobic surface: 458.643  Hydrophilic surface: 57.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00573960
CHEMBLOCK-ZINC04722804