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CHEMDIV-ZINC04747331

 MMsINC code: MMs00946765
Type: Neutral
Formula: C22H23N5O2
SMILES:   O(C)c1ccccc1C1N2C(NC(=N1)Nc1ccc(cc1C)C)=NC(=CC2=O)C
InChI:   InChI=1/C22H23N5O2/c1-13-9-10-17(14(2)11-13)24-21-25-20(16-7-5-6-8-18(16)29-4)27-19(28)12-15(3)23-22(27)26-21/h5-12,20H,1-4H3,(H2,23,24,25,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -5.33739  SlogP: 3.57944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162796  Sterimol/B1: 2.72526  Sterimol/B2: 4.63077  Sterimol/B3: 6.32918
  Sterimol/B4: 7.45795  Sterimol/L: 15.9339 
 
 Surface and Volume Properties
  Accessible surface: 646.341  Positive charged surface: 419.333  Negative charged surface: 227.008  Volume: 376.375
  Hydrophobic surface: 553.945  Hydrophilic surface: 92.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.