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IBS-ZINC02427103

MMsINC code: MMs01860524

Type: Neutral
Formula: C23H24N4
SMILES:   n12ncc(c1N=C(C=C2Nc1ccc(cc1)CCCC)C)-c1ccccc1
InChI:   InChI=1/C23H24N4/c1-3-4-8-18-11-13-20(14-12-18)26-22-15-17(2)25-23-21(16-24-27(22)23)19-9-6-5-7-10-19/h5-7,9-16,26H,3-4,8H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.473 g/mol  logS: -7.30212  SlogP: 5.90917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912807  Sterimol/B1: 2.4247  Sterimol/B2: 3.81597  Sterimol/B3: 5.89731
  Sterimol/B4: 6.76395  Sterimol/L: 19.1845 
 
 Surface and Volume Properties
  Accessible surface: 673.849  Positive charged surface: 444.944  Negative charged surface: 228.905  Volume: 371.5
  Hydrophobic surface: 609.32  Hydrophilic surface: 64.529
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.