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APOLLO-ZINC02572553

 MMsINC code: MMs00054747
Type: Ionized
Formula: C11H27N3+2
SMILES:   [NH+](CCC[NH+]1CCNCC1)(CC)CC
InChI:   InChI=1/C11H25N3/c1-3-13(4-2)8-5-9-14-10-6-12-7-11-14/h12H,3-11H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.358 g/mol  logS: -0.10951  SlogP: -2.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114844  Sterimol/B1: 2.13727  Sterimol/B2: 3.54617  Sterimol/B3: 4.08741
  Sterimol/B4: 6.76001  Sterimol/L: 13.3763 
 
 Surface and Volume Properties
  Accessible surface: 481.05  Positive charged surface: 426.08  Negative charged surface: 54.9703  Volume: 242.375
  Hydrophobic surface: 369.197  Hydrophilic surface: 111.853
 
 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:


MMs00054745
APOLLO-ZINC02572553