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PUBCHEM-ZINC03696971

 MMsINC code: MMs03046644
Type: Neutral
Formula: C20H24N4
SMILES:   n1n(c2NCCCCc2c1C1CCCCC1)-c1ccccc1C#N
InChI:   InChI=1/C20H24N4/c21-14-16-10-4-5-12-18(16)24-20-17(11-6-7-13-22-20)19(23-24)15-8-2-1-3-9-15/h4-5,10,12,15,22H,1-3,6-9,11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -4.7454  SlogP: 4.53985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917347  Sterimol/B1: 3.06937  Sterimol/B2: 3.57583  Sterimol/B3: 3.73436
  Sterimol/B4: 9.168  Sterimol/L: 14.7106 
 
 Surface and Volume Properties
  Accessible surface: 561.893  Positive charged surface: 393.886  Negative charged surface: 168.006  Volume: 326.875
  Hydrophobic surface: 487.617  Hydrophilic surface: 74.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.