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ASINEX-ZINC02466314

 MMsINC code: MMs00272017
Type: Tautomer
Formula: C23H23FN2
SMILES:   Fc1cc(ccc1)CCNCc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H23FN2/c1-2-26-22-9-4-3-8-20(22)21-15-18(10-11-23(21)26)16-25-13-12-17-6-5-7-19(24)14-17/h3-11,14-15,25H,2,12-13,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.449 g/mol  logS: -5.60753  SlogP: 5.81857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322279  Sterimol/B1: 2.12552  Sterimol/B2: 2.32628  Sterimol/B3: 4.89738
  Sterimol/B4: 8.26171  Sterimol/L: 19.2488 
 
 Surface and Volume Properties
  Accessible surface: 646.279  Positive charged surface: 382.083  Negative charged surface: 254.325  Volume: 354.875
  Hydrophobic surface: 601.401  Hydrophilic surface: 44.878
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00272016
ASINEX-ZINC02466314