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IBS-ZINC01745948

 MMsINC code: MMs01772357
Type: Neutral
Formula: C30H42N2+2
SMILES:   [N+](Cc1ccccc1)(CC#CCCCCCCC#CC[N+](Cc1ccccc1)(C)C)(C)C
InChI:   InChI=1/C30H42N2/c1-31(2,27-29-21-15-13-16-22-29)25-19-11-9-7-5-6-8-10-12-20-26-32(3,4)28-30-23-17-14-18-24-30/h13-18,21-24H,5-10,25-28H2,1-4H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.68 g/mol  logS: -6.96946  SlogP: 6.41982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018243  Sterimol/B1: 2.41817  Sterimol/B2: 3.49173  Sterimol/B3: 3.87457
  Sterimol/B4: 4.81757  Sterimol/L: 29.3063 
 
 Surface and Volume Properties
  Accessible surface: 865.5  Positive charged surface: 662.496  Negative charged surface: 203.004  Volume: 491
  Hydrophobic surface: 742.418  Hydrophilic surface: 123.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: no related molecules available.