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NCID-ZINC04366545

 MMsINC code: MMs02384266
Type: Neutral
Formula: C28H48N4+2
SMILES:   [NH+](CCCC)(CCCC)CCC[NH2+]C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C28H46N4/c1-7-9-21-32(22-10-8-2)23-11-20-29-28(24-12-16-26(17-13-24)30(3)4)25-14-18-27(19-15-25)31(5)6/h12-19,28-29H,7-11,20-23H2,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.72 g/mol  logS: -4.88738  SlogP: 3.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684495  Sterimol/B1: 2.51658  Sterimol/B2: 2.71909  Sterimol/B3: 5.47925
  Sterimol/B4: 13.3377  Sterimol/L: 20.6832 
 
 Surface and Volume Properties
  Accessible surface: 897.269  Positive charged surface: 748.313  Negative charged surface: 148.955  Volume: 513.375
  Hydrophobic surface: 816.023  Hydrophilic surface: 81.246
 
 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


MMs02384267
NCID-ZINC04366545