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PUBCHEM-ZINC03696993

 MMsINC code: MMs03046660
Type: Neutral
Formula: C21H20N4
SMILES:   n1n(c2NCCCCc2c1-c1ccccc1C)-c1ccccc1C#N
InChI:   InChI=1/C21H20N4/c1-15-8-2-4-10-17(15)20-18-11-6-7-13-23-21(18)25(24-20)19-12-5-3-9-16(19)14-22/h2-5,8-10,12,23H,6-7,11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -5.45395  SlogP: 4.46757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839976  Sterimol/B1: 2.27087  Sterimol/B2: 3.40434  Sterimol/B3: 4.64696
  Sterimol/B4: 8.61682  Sterimol/L: 15.1556 
 
 Surface and Volume Properties
  Accessible surface: 558.416  Positive charged surface: 342.256  Negative charged surface: 216.16  Volume: 329.375
  Hydrophobic surface: 482.573  Hydrophilic surface: 75.843
 
 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.