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CHEMBRIDGE-ZINC01233067

 MMsINC code: MMs00692939
Type: Tautomer
Formula: C22H20N2
SMILES:   n1(c2c(cccc2)c(CCN)c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H20N2/c23-16-15-20-19-13-7-8-14-21(19)24(18-11-5-2-6-12-18)22(20)17-9-3-1-4-10-17/h1-14H,15-16,23H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.416 g/mol  logS: -5.51422  SlogP: 4.79867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129191  Sterimol/B1: 2.55043  Sterimol/B2: 2.98944  Sterimol/B3: 4.36123
  Sterimol/B4: 11.2429  Sterimol/L: 14.0426 
 
 Surface and Volume Properties
  Accessible surface: 562.985  Positive charged surface: 345.591  Negative charged surface: 212.842  Volume: 330.375
  Hydrophobic surface: 496.431  Hydrophilic surface: 66.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00692938
CHEMBRIDGE-ZINC01233067