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PUBCHEM-ZINC05929793

 MMsINC code: MMs03448692
Type: Ionized
Formula: C19H38N5+3
SMILES:   [NH2+]1CCC[NH+](CCC[NH2+]C(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+3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.548 g/mol  logS: -0.84299  SlogP: -1.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154214  Sterimol/B1: 2.29146  Sterimol/B2: 4.19414  Sterimol/B3: 4.57254
  Sterimol/B4: 9.51702  Sterimol/L: 16.004 
 
 Surface and Volume Properties
  Accessible surface: 625.662  Positive charged surface: 530.837  Negative charged surface: 94.8245  Volume: 382.75
  Hydrophobic surface: 527.083  Hydrophilic surface: 98.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs03448691
PUBCHEM-ZINC05929793