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PUBCHEM-ZINC06412427

 MMsINC code: MMs03715614
Type: Ionized
Formula: C9H26N4+2
SMILES:   [NH2+](C(CC)CN)CCN(CC)C[NH3+]
InChI:   InChI=1/C9H24N4/c1-3-9(7-10)12-5-6-13(4-2)8-11/h9,12H,3-8,10-11H2,1-2H3/p+2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.91552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.335 g/mol  logS: 0.849  SlogP: -2.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670048  Sterimol/B1: 2.57845  Sterimol/B2: 2.90436  Sterimol/B3: 3.22338
  Sterimol/B4: 6.23627  Sterimol/L: 13.4539 
 
 Surface and Volume Properties
  Accessible surface: 463.864  Positive charged surface: 410.842  Negative charged surface: 53.0228  Volume: 227
  Hydrophobic surface: 276.284  Hydrophilic surface: 187.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03715613
PUBCHEM-ZINC06412427