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PUBCHEM-ZINC05512686

 MMsINC code: MMs03292809
Type: Ionized
Formula: C12H28N5+
SMILES:   [NH2+]=C(NC(N(CCCCC)CCCCC)=N)N
InChI:   InChI=1/C12H27N5/c1-3-5-7-9-17(10-8-6-4-2)12(15)16-11(13)14/h3-10H2,1-2H3,(H5,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-124.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.391 g/mol  logS: -3.32883  SlogP: 0.26697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556667  Sterimol/B1: 2.36837  Sterimol/B2: 2.9701  Sterimol/B3: 3.25751
  Sterimol/B4: 10.1136  Sterimol/L: 15.6434 
 
 Surface and Volume Properties
  Accessible surface: 557.774  Positive charged surface: 453.178  Negative charged surface: 104.595  Volume: 276.875
  Hydrophobic surface: 343.92  Hydrophilic surface: 213.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs03292808
PUBCHEM-ZINC05512686