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PUBCHEM-ZINC05642449

 MMsINC code: MMs03332715
Type: Ionized
Formula: C18H29N6+
SMILES:   [NH+]1(CC(CCC1)C)C(c1cccnc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C18H28N6/c1-5-18(3,4)24-17(20-21-22-24)16(15-9-6-10-19-12-15)23-11-7-8-14(2)13-23/h6,9-10,12,14,16H,5,7-8,11,13H2,1-4H3/p+1/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.472 g/mol  logS: -1.55743  SlogP: 2.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141935  Sterimol/B1: 2.78968  Sterimol/B2: 4.49866  Sterimol/B3: 5.60002
  Sterimol/B4: 7.80174  Sterimol/L: 15.6592 
 
 Surface and Volume Properties
  Accessible surface: 580.547  Positive charged surface: 407.039  Negative charged surface: 140.084  Volume: 350
  Hydrophobic surface: 469.472  Hydrophilic surface: 111.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs03332714
PUBCHEM-ZINC05642449