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PUBCHEM-ZINC05389569

 MMsINC code: MMs03255477
Type: Ionized
Formula: C19H37N5+2
SMILES:   [NH2+]1CCC[NH+](CCCNC(c2nc(ccc2)C1C)C)CCN(C)C
InChI:   InChI=1/C19H35N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3/p+2/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.54 g/mol  logS: -0.86738  SlogP: -0.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399605  Sterimol/B1: 2.76442  Sterimol/B2: 5.70273  Sterimol/B3: 5.83106
  Sterimol/B4: 6.38708  Sterimol/L: 12.0104 
 
 Surface and Volume Properties
  Accessible surface: 548.787  Positive charged surface: 467.785  Negative charged surface: 81.0021  Volume: 377.25
  Hydrophobic surface: 476.411  Hydrophilic surface: 72.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03255476
PUBCHEM-ZINC05389569