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TYGER-ZINC04204190

 MMsINC code: MMs03950678
Type: Ionized
Formula: C16H37N3+2
SMILES:   [NH3+]CCCCCCCCCCCC[NH+]1CCNCC1
InChI:   InChI=1/C16H35N3/c17-11-9-7-5-3-1-2-4-6-8-10-14-19-15-12-18-13-16-19/h18H,1-17H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.493 g/mol  logS: -2.94519  SlogP: 0.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160166  Sterimol/B1: 2.54311  Sterimol/B2: 2.98587  Sterimol/B3: 3.87613
  Sterimol/B4: 4.49294  Sterimol/L: 23.3001 
 
 Surface and Volume Properties
  Accessible surface: 652.77  Positive charged surface: 610.944  Negative charged surface: 41.8265  Volume: 328.125
  Hydrophobic surface: 518.679  Hydrophilic surface: 134.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03950677
TYGER-ZINC04204190