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VITASM-ZINC04678958

 MMsINC code: MMs03955626
Type: Neutral
Formula: C20H23N3
SMILES:   [nH]1ncc(CN(Cc2ccccc2)C)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H23N3/c1-15-9-10-18(11-16(15)2)20-19(12-21-22-20)14-23(3)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.80329  SlogP: 4.85834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188857  Sterimol/B1: 3.1501  Sterimol/B2: 3.36229  Sterimol/B3: 5.17162
  Sterimol/B4: 8.72891  Sterimol/L: 13.5071 
 
 Surface and Volume Properties
  Accessible surface: 565.403  Positive charged surface: 376.779  Negative charged surface: 188.624  Volume: 327
  Hydrophobic surface: 491.906  Hydrophilic surface: 73.497
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03955627
VITASM-ZINC04678958