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PUBCHEM-ZINC02019301

 MMsINC code: MMs02854964
Type: Neutral
Formula: C12H26N4
SMILES:   N(CCC)(CCNC(N)=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.51601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.368 g/mol  logS: -1.80909  SlogP: 1.51417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128505  Sterimol/B1: 2.28419  Sterimol/B2: 3.44217  Sterimol/B3: 4.02916
  Sterimol/B4: 8.43332  Sterimol/L: 13.3871 
 
 Surface and Volume Properties
  Accessible surface: 495.574  Positive charged surface: 388.578  Negative charged surface: 106.997  Volume: 248.875
  Hydrophobic surface: 325.155  Hydrophilic surface: 170.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02854965
PUBCHEM-ZINC02019301