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NCID-ZINC01657806

 MMsINC code: MMs02295877
Type: Tautomer
Formula: C10H26N4+4
SMILES:   [NH+]12CC[NH+](CC[NH2+]CC1)CC[NH2+]CC2
InChI:   InChI=1/C10H22N4/c1-5-13-7-3-12-4-8-14(10-9-13)6-2-11-1/h11-12H,1-10H2/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=258.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.346 g/mol  logS: 0.87968  SlogP: -6.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.589234  Sterimol/B1: 2.9565  Sterimol/B2: 4.73088  Sterimol/B3: 4.93646
  Sterimol/B4: 5.10431  Sterimol/L: 9.29391 
 
 Surface and Volume Properties
  Accessible surface: 388.695  Positive charged surface: 388.695  Negative charged surface: 0  Volume: 228.25
  Hydrophobic surface: 264.963  Hydrophilic surface: 123.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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: 0
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Parent related molecule:


MMs02295876
NCID-ZINC01657806