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PUBCHEM-ZINC05380598

 MMsINC code: MMs03252623
Type: Ionized
Formula: C22H23N2+
SMILES:   [NH+]1(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/p+1/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.44 g/mol  logS: -4.88387  SlogP: 2.12372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214398  Sterimol/B1: 2.33736  Sterimol/B2: 3.18367  Sterimol/B3: 7.33539
  Sterimol/B4: 9.13824  Sterimol/L: 14.4847 
 
 Surface and Volume Properties
  Accessible surface: 613.13  Positive charged surface: 344.948  Negative charged surface: 268.182  Volume: 349.75
  Hydrophobic surface: 584.726  Hydrophilic surface: 28.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03252622
PUBCHEM-ZINC05380598