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PUBCHEM-ZINC06002301

 MMsINC code: MMs03484450
Type: Ionized
Formula: C22H39N4+3
SMILES:   [NH+]1(CCC([NH+]2CCN(CC2)C)CC1)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C22H36N4/c1-23-15-17-26(18-16-23)22-9-13-25(14-10-22)21-7-11-24(12-8-21)19-20-5-3-2-4-6-20/h2-6,21-22H,7-19H2,1H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.582 g/mol  logS: -2.13043  SlogP: -1.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557684  Sterimol/B1: 3.99362  Sterimol/B2: 4.12723  Sterimol/B3: 4.16316
  Sterimol/B4: 4.93065  Sterimol/L: 20.7605 
 
 Surface and Volume Properties
  Accessible surface: 676.467  Positive charged surface: 577.664  Negative charged surface: 98.8028  Volume: 400.25
  Hydrophobic surface: 623.745  Hydrophilic surface: 52.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs03484449
PUBCHEM-ZINC06002301