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IFLAB-ZINC01792383

 MMsINC code: MMs01986561
Type: Neutral
Formula: C20H18N4O3
SMILES:   O(C)c1cc(N2CC(=O)C(C=3NC(=O)c4cc(ccc4N=3)C)=C2N)ccc1
InChI:   InChI=1/C20H18N4O3/c1-11-6-7-15-14(8-11)20(26)23-19(22-15)17-16(25)10-24(18(17)21)12-4-3-5-13(9-12)27-2/h3-9H,10,21H2,1-2H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=78.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -5.24597  SlogP: 2.03662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0360555  Sterimol/B1: 3.18207  Sterimol/B2: 3.44055  Sterimol/B3: 4.33939
  Sterimol/B4: 6.88883  Sterimol/L: 19.0971 
 
 Surface and Volume Properties
  Accessible surface: 606.757  Positive charged surface: 397.3  Negative charged surface: 209.457  Volume: 334.25
  Hydrophobic surface: 437.898  Hydrophilic surface: 168.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.