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PUBCHEM-ZINC03627198

 MMsINC code: MMs03026084
Type: Ionized
Formula: C24H35N3+2
SMILES:   [NH+]1(Cc2c(CCc3c(C1)cccc3)cccc2)CCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C24H33N3/c1-25-15-17-26(18-16-25)13-6-14-27-19-23-9-4-2-7-21(23)11-12-22-8-3-5-10-24(22)20-27/h2-5,7-10H,6,11-20H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.565 g/mol  logS: -3.96764  SlogP: 1.12344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063511  Sterimol/B1: 2.39103  Sterimol/B2: 4.59777  Sterimol/B3: 6.20089
  Sterimol/B4: 6.91948  Sterimol/L: 18.2211 
 
 Surface and Volume Properties
  Accessible surface: 664.101  Positive charged surface: 518.933  Negative charged surface: 145.168  Volume: 404.5
  Hydrophobic surface: 621.011  Hydrophilic surface: 43.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03026083
PUBCHEM-ZINC03627198