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VITASM-ZINC04678851

 MMsINC code: MMs03955594
Type: Neutral
Formula: C26H27N3
SMILES:   [nH]1ncc(CN(Cc2ccccc2)CCc2ccccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C26H27N3/c1-21-12-14-24(15-13-21)26-25(18-27-28-26)20-29(19-23-10-6-3-7-11-23)17-16-22-8-4-2-5-9-22/h2-15,18H,16-17,19-20H2,1H3,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.523 g/mol  logS: -6.15874  SlogP: 6.16279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685201  Sterimol/B1: 2.80109  Sterimol/B2: 3.95127  Sterimol/B3: 5.22362
  Sterimol/B4: 8.96209  Sterimol/L: 14.8328 
 
 Surface and Volume Properties
  Accessible surface: 647.261  Positive charged surface: 371.177  Negative charged surface: 276.084  Volume: 402
  Hydrophobic surface: 569.704  Hydrophilic surface: 77.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03955595
VITASM-ZINC04678851