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IBS-ZINC02405153

 MMsINC code: MMs01853265
Type: Neutral
Formula: C20H20N4O5
SMILES:   O(C)c1ccc(N2C(=O)C(N(NC(=O)c3cccnc3)C(=O)CC)CC2=O)cc1
InChI:   InChI=1/C20H20N4O5/c1-3-17(25)24(22-19(27)13-5-4-10-21-12-13)16-11-18(26)23(20(16)28)14-6-8-15(29-2)9-7-14/h4-10,12,16H,3,11H2,1-2H3,(H,22,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=118.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.403 g/mol  logS: -3.01939  SlogP: 1.3057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999434  Sterimol/B1: 2.11605  Sterimol/B2: 2.67354  Sterimol/B3: 6.05919
  Sterimol/B4: 9.81182  Sterimol/L: 16.9044 
 
 Surface and Volume Properties
  Accessible surface: 644.685  Positive charged surface: 404.071  Negative charged surface: 240.614  Volume: 363.125
  Hydrophobic surface: 483.34  Hydrophilic surface: 161.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.