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PUBCHEM-ZINC05380600

 MMsINC code: MMs03252624
Type: Neutral
Formula: C22H22N2
SMILES:   N1(Cc2ccccc2)C(CN(CC1C#C)Cc1ccccc1)C#C
InChI:   InChI=1/C22H22N2/c1-3-21-17-23(15-19-11-7-5-8-12-19)18-22(4-2)24(21)16-20-13-9-6-10-14-20/h1-2,5-14,21-22H,15-18H2/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.432 g/mol  logS: -4.90826  SlogP: 3.54082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132034  Sterimol/B1: 2.30205  Sterimol/B2: 3.5535  Sterimol/B3: 5.37653
  Sterimol/B4: 9.375  Sterimol/L: 14.9275 
 
 Surface and Volume Properties
  Accessible surface: 592.972  Positive charged surface: 333.784  Negative charged surface: 259.188  Volume: 342
  Hydrophobic surface: 569.482  Hydrophilic surface: 23.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03252625
PUBCHEM-ZINC05380600