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CHEMBRIDGE-ZINC04022917

 MMsINC code: MMs00759835
Type: Neutral
Formula: C28H36N2+2
SMILES:   [NH+](Cc1ccccc1)(CCc1ccccc1)C1CC[NH+](CC1)CCc1ccccc1
InChI:   InChI=1/C28H34N2/c1-4-10-25(11-5-1)16-20-29-21-18-28(19-22-29)30(24-27-14-8-3-9-15-27)23-17-26-12-6-2-7-13-26/h1-15,28H,16-24H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.61 g/mol  logS: -5.31656  SlogP: 2.87054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829099  Sterimol/B1: 3.5675  Sterimol/B2: 4.73148  Sterimol/B3: 6.04029
  Sterimol/B4: 7.75502  Sterimol/L: 19.7674 
 
 Surface and Volume Properties
  Accessible surface: 746.473  Positive charged surface: 488.987  Negative charged surface: 257.486  Volume: 452.375
  Hydrophobic surface: 712.597  Hydrophilic surface: 33.876
 
 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


MMs00759836
CHEMBRIDGE-ZINC04022917