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PUBCHEM-ZINC02019301

 MMsINC code: MMs02854965
Type: Ionized
Formula: C12H28N4+2
SMILES:   [NH+](CCC)(CCNC(=[NH2+])N)C1CCCCC1
InChI:   InChI=1/C12H26N4/c1-2-9-16(10-8-15-12(13)14)11-6-4-3-5-7-11/h11H,2-10H2,1H3,(H4,13,14,15)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.384 g/mol  logS: -1.76031  SlogP: -1.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129864  Sterimol/B1: 2.25801  Sterimol/B2: 3.31233  Sterimol/B3: 3.96349
  Sterimol/B4: 8.96172  Sterimol/L: 13.8578 
 
 Surface and Volume Properties
  Accessible surface: 516.611  Positive charged surface: 436.095  Negative charged surface: 80.5165  Volume: 262.125
  Hydrophobic surface: 338.207  Hydrophilic surface: 178.404
 
 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: 1
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Parent related molecule:


MMs02854964
PUBCHEM-ZINC02019301