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CHEMDIV-ZINC04747339

 MMsINC code: MMs00946770
Type: Neutral
Formula: C22H23N5O2
SMILES:   O(C)c1cc(ccc1)C1N2C(NC(=N1)Nc1ccc(cc1C)C)=NC(=CC2=O)C
InChI:   InChI=1/C22H23N5O2/c1-13-8-9-18(14(2)10-13)24-21-25-20(16-6-5-7-17(12-16)29-4)27-19(28)11-15(3)23-22(27)26-21/h5-12,20H,1-4H3,(H2,23,24,25,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8918 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: 0.172917  Sterimol/B1: 2.71175  Sterimol/B2: 5.71616  Sterimol/B3: 6.37205
  Sterimol/B4: 8.62994  Sterimol/L: 15.8536 
 
 Surface and Volume Properties
  Accessible surface: 672.831  Positive charged surface: 435.855  Negative charged surface: 236.976  Volume: 374.25
  Hydrophobic surface: 571.237  Hydrophilic surface: 101.594
 
 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.