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CHEMBRIDGE-ZINC01473118

 MMsINC code: MMs00694475
Type: Neutral
Formula: C20H19N2+
SMILES:   [nH+]1c2c(n(CC)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C20H18N2/c1-2-22-19-13-6-5-12-18(19)21-20(22)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.386 g/mol  logS: -5.51404  SlogP: 4.48567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169348  Sterimol/B1: 2.31174  Sterimol/B2: 4.22365  Sterimol/B3: 4.66187
  Sterimol/B4: 8.15435  Sterimol/L: 13.9676 
 
 Surface and Volume Properties
  Accessible surface: 541.631  Positive charged surface: 328.116  Negative charged surface: 207.394  Volume: 303.5
  Hydrophobic surface: 488.199  Hydrophilic surface: 53.432
 
 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


MMs00694476
CHEMBRIDGE-ZINC01473118