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ALFAAESAR-ZINC04352741

 MMsINC code: MMs00024769
Type: Neutral
Formula: C22H19N2+
SMILES:   [nH+]1ccn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H18N2/c1-4-10-19(11-5-1)22(24-17-16-23-18-24,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.408 g/mol  logS: -5.16242  SlogP: 4.4539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.6885  Sterimol/B1: 3.10583  Sterimol/B2: 5.65418  Sterimol/B3: 5.72995
  Sterimol/B4: 7.56509  Sterimol/L: 11.5979 
 
 Surface and Volume Properties
  Accessible surface: 547.751  Positive charged surface: 362.77  Negative charged surface: 184.981  Volume: 330.75
  Hydrophobic surface: 472.523  Hydrophilic surface: 75.228
 
 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


MMs00024770
ALFAAESAR-ZINC04352741