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NCID-ZINC01724806

 MMsINC code: MMs02348740
Type: Neutral
Formula: C10H24N4
SMILES:   N(CCCN)C\C=C\CNCCCN
InChI:   InChI=1/C10H24N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-2,13-14H,3-12H2/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.33 g/mol  logS: 0.5835  SlogP: -0.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260543  Sterimol/B1: 2.56797  Sterimol/B2: 3.35516  Sterimol/B3: 3.36124
  Sterimol/B4: 4.79039  Sterimol/L: 18.3706 
 
 Surface and Volume Properties
  Accessible surface: 523.776  Positive charged surface: 451.639  Negative charged surface: 72.1369  Volume: 231.25
  Hydrophobic surface: 312.446  Hydrophilic surface: 211.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02348741
NCID-ZINC01724806