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PUBCHEM-ZINC03711430

 MMsINC code: MMs03054256
Type: Ionized
Formula: C20H28N5+
SMILES:   [NH+]1(CCCCC1c1nc(nc2NCCCCc12)N)Cc1ccccc1
InChI:   InChI=1/C20H27N5/c21-20-23-18(16-10-4-6-12-22-19(16)24-20)17-11-5-7-13-25(17)14-15-8-2-1-3-9-15/h1-3,8-9,17H,4-7,10-14H2,(H3,21,22,23,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.34632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.479 g/mol  logS: -3.82752  SlogP: 2.47897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215206  Sterimol/B1: 2.49678  Sterimol/B2: 3.39351  Sterimol/B3: 5.46637
  Sterimol/B4: 8.21657  Sterimol/L: 15.0017 
 
 Surface and Volume Properties
  Accessible surface: 588.541  Positive charged surface: 450.1  Negative charged surface: 138.441  Volume: 351
  Hydrophobic surface: 458.823  Hydrophilic surface: 129.718
 
 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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MMs03054255
PUBCHEM-ZINC03711430