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PUBCHEM-ZINC01552539

 MMsINC code: MMs02814301
Type: Ionized
Formula: C19H28N6+2
SMILES:   [NH2+]=C(N)c1ccc(NCCCCCNc2ccc(cc2)C(=[NH2+])N)cc1
InChI:   InChI=1/C19H26N6/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11,24-25H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.475 g/mol  logS: -4.23443  SlogP: -0.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107145  Sterimol/B1: 2.88377  Sterimol/B2: 2.92444  Sterimol/B3: 2.9804
  Sterimol/B4: 4.84099  Sterimol/L: 24.4576 
 
 Surface and Volume Properties
  Accessible surface: 693.569  Positive charged surface: 525.204  Negative charged surface: 168.365  Volume: 359.5
  Hydrophobic surface: 409.882  Hydrophilic surface: 283.687
 
 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: 1
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Parent related molecule:


MMs02814300
PUBCHEM-ZINC01552539