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PUBCHEM-ZINC05389567

 MMsINC code: MMs03255473
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.171 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: 0.138328  Sterimol/B1: 2.4606  Sterimol/B2: 3.25959  Sterimol/B3: 5.11404
  Sterimol/B4: 8.6464  Sterimol/L: 17.0852 
 
 Surface and Volume Properties
  Accessible surface: 624.298  Positive charged surface: 531.614  Negative charged surface: 92.6835  Volume: 383.25
  Hydrophobic surface: 525.634  Hydrophilic surface: 98.664
 
 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:


MMs03255472
PUBCHEM-ZINC05389567