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ASINEX-ZINC02464259

 MMsINC code: MMs00271960
Type: Tautomer
Formula: C23H24N2
SMILES:   n1(c2c(cc(cc2)CNCCc2ccccc2)c2c1cccc2)CC
InChI:   InChI=1/C23H24N2/c1-2-25-22-11-7-6-10-20(22)21-16-19(12-13-23(21)25)17-24-15-14-18-8-4-3-5-9-18/h3-13,16,24H,2,14-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.459 g/mol  logS: -5.31255  SlogP: 5.67947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322811  Sterimol/B1: 2.12602  Sterimol/B2: 2.32868  Sterimol/B3: 4.8976
  Sterimol/B4: 8.26154  Sterimol/L: 19.2516 
 
 Surface and Volume Properties
  Accessible surface: 643.331  Positive charged surface: 391.592  Negative charged surface: 240.088  Volume: 352.625
  Hydrophobic surface: 599.233  Hydrophilic surface: 44.098
 
 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:


MMs00271959
ASINEX-ZINC02464259