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PUBCHEM-ZINC02003776

 MMsINC code: MMs02845027
Type: Ionized
Formula: C24H36N2+2
SMILES:   [NH+](CC1CCC(CC1)C[NH+](Cc1ccccc1)C)(Cc1ccccc1)C
InChI:   InChI=1/C24H34N2/c1-25(17-21-9-5-3-6-10-21)19-23-13-15-24(16-14-23)20-26(2)18-22-11-7-4-8-12-22/h3-12,23-24H,13-20H2,1-2H3/p+2/t23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.566 g/mol  logS: -3.98192  SlogP: 2.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532501  Sterimol/B1: 2.78507  Sterimol/B2: 4.21406  Sterimol/B3: 4.45044
  Sterimol/B4: 7.9182  Sterimol/L: 18.7311 
 
 Surface and Volume Properties
  Accessible surface: 687.427  Positive charged surface: 507.298  Negative charged surface: 180.129  Volume: 405.25
  Hydrophobic surface: 635.409  Hydrophilic surface: 52.018
 
 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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Parent related molecule:


MMs02845026
PUBCHEM-ZINC02003776