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ASINEX-ZINC00755556

 MMsINC code: MMs00157267
Type: Neutral
Formula: C28H31N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)C\C=C\c2ccccc2)c2c1cccc2)CC
InChI:   InChI=1/C28H31N3/c1-2-31-27-13-7-6-12-25(27)26-21-24(14-15-28(26)31)22-30-19-17-29(18-20-30)16-8-11-23-9-4-3-5-10-23/h3-15,21H,2,16-20,22H2,1H3/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.577 g/mol  logS: -5.93458  SlogP: 6.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692407  Sterimol/B1: 2.13347  Sterimol/B2: 5.97592  Sterimol/B3: 6.29312
  Sterimol/B4: 6.72785  Sterimol/L: 19.7463 
 
 Surface and Volume Properties
  Accessible surface: 752.213  Positive charged surface: 488.416  Negative charged surface: 254.485  Volume: 437.125
  Hydrophobic surface: 704.365  Hydrophilic surface: 47.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs00157269
ASINEX-ZINC00755556


MMs00157270
ASINEX-ZINC00755556


MMs00157268
ASINEX-ZINC00755556