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IFLAB-ZINC05259465

 MMsINC code: MMs02088344
Type: Neutral
Formula: C20H20N4O2
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)-c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C20H20N4O2/c25-20(18-5-4-14-26-18)21-16-8-6-15(7-9-16)17-10-11-19(23-22-17)24-12-2-1-3-13-24/h4-11,14H,1-3,12-13H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -5.22912  SlogP: 3.9792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125758  Sterimol/B1: 2.7907  Sterimol/B2: 3.00525  Sterimol/B3: 3.18398
  Sterimol/B4: 4.72235  Sterimol/L: 21.7649 
 
 Surface and Volume Properties
  Accessible surface: 617.071  Positive charged surface: 372.355  Negative charged surface: 238.852  Volume: 337.375
  Hydrophobic surface: 517.506  Hydrophilic surface: 99.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.