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IBS-ZINC05271525

 MMsINC code: MMs01936432
Type: Neutral
Formula: C19H18N4O
SMILES:   O(C)c1ccc(cc1)C1=Nn2c(nnc2CCC)-c2c1cccc2
InChI:   InChI=1/C19H18N4O/c1-3-6-17-20-21-19-16-8-5-4-7-15(16)18(22-23(17)19)13-9-11-14(24-2)12-10-13/h4-5,7-12H,3,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -5.75105  SlogP: 3.52027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535248  Sterimol/B1: 2.09394  Sterimol/B2: 2.47133  Sterimol/B3: 4.09967
  Sterimol/B4: 10.3894  Sterimol/L: 15.4211 
 
 Surface and Volume Properties
  Accessible surface: 577.987  Positive charged surface: 375.138  Negative charged surface: 202.849  Volume: 309.875
  Hydrophobic surface: 491.38  Hydrophilic surface: 86.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.