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PUBCHEM-ZINC03711383

 MMsINC code: MMs03054248
Type: Ionized
Formula: C20H28N5+
SMILES:   [NH+]1(CC(CCC1)c1nc(nc2NCCCCc12)N)Cc1ccccc1
InChI:   InChI=1/C20H27N5/c21-20-23-18(17-10-4-5-11-22-19(17)24-20)16-9-6-12-25(14-16)13-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14H2,(H3,21,22,23,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.479 g/mol  logS: -3.56178  SlogP: 2.03587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830196  Sterimol/B1: 3.28648  Sterimol/B2: 3.39694  Sterimol/B3: 4.50667
  Sterimol/B4: 7.40653  Sterimol/L: 17.1641 
 
 Surface and Volume Properties
  Accessible surface: 621.877  Positive charged surface: 489.698  Negative charged surface: 132.179  Volume: 354.375
  Hydrophobic surface: 470.872  Hydrophilic surface: 151.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03054247
PUBCHEM-ZINC03711383