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CHEMBRIDGE-ZINC04022119

 MMsINC code: MMs00759801
Type: Neutral
Formula: C24H36N2+2
SMILES:   [NH+](Cc1ccccc1)(CCCC)C1CC[NH+](CC1)CCc1ccccc1
InChI:   InChI=1/C24H34N2/c1-2-3-17-26(21-23-12-8-5-9-13-23)24-15-19-25(20-16-24)18-14-22-10-6-4-7-11-22/h4-13,24H,2-3,14-21H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.566 g/mol  logS: -4.53139  SlogP: 2.42797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611537  Sterimol/B1: 2.27958  Sterimol/B2: 2.7742  Sterimol/B3: 4.73024
  Sterimol/B4: 9.47969  Sterimol/L: 19.8366 
 
 Surface and Volume Properties
  Accessible surface: 711.922  Positive charged surface: 502.101  Negative charged surface: 209.821  Volume: 406.5
  Hydrophobic surface: 661.317  Hydrophilic surface: 50.605
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00759802
CHEMBRIDGE-ZINC04022119