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CHEMBRIDGE-ZINC01615562

 MMsINC code: MMs00694783
Type: Tautomer
Formula: C14H26N4
SMILES:   N(C(C#N)(C)C)CCCCCCNC(C#N)(C)C
InChI:   InChI=1/C14H26N4/c1-13(2,11-15)17-9-7-5-6-8-10-18-14(3,4)12-16/h17-18H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.39 g/mol  logS: -1.99508  SlogP: 2.33037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469959  Sterimol/B1: 1.969  Sterimol/B2: 3.43658  Sterimol/B3: 3.90355
  Sterimol/B4: 4.78861  Sterimol/L: 18.7669 
 
 Surface and Volume Properties
  Accessible surface: 565.384  Positive charged surface: 375.995  Negative charged surface: 189.389  Volume: 282.125
  Hydrophobic surface: 330.673  Hydrophilic surface: 234.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00694782
CHEMBRIDGE-ZINC01615562