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PUBCHEM-ZINC05161828

 MMsINC code: MMs03217290
Type: Ionized
Formula: C20H30N6+2
SMILES:   [NH2+]=C(N)c1ccc(NCCCCCCNc2ccc(cc2)C(=[NH2+])N)cc1
InChI:   InChI=1/C20H28N6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12,25-26H,1-4,13-14H2,(H3,21,22)(H3,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.502 g/mol  logS: -4.4362  SlogP: -0.3002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00854413  Sterimol/B1: 2.38289  Sterimol/B2: 2.76586  Sterimol/B3: 2.93622
  Sterimol/B4: 5.32588  Sterimol/L: 25.8649 
 
 Surface and Volume Properties
  Accessible surface: 725.751  Positive charged surface: 550.487  Negative charged surface: 175.264  Volume: 376.125
  Hydrophobic surface: 443.306  Hydrophilic surface: 282.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03217289
PUBCHEM-ZINC05161828