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IBS-ZINC02445459

 MMsINC code: MMs01866848
Type: Neutral
Formula: C21H23N5O4
SMILES:   O1c2cc(Nc3nc(ncc3C(OCC)=O)-n3ncc(c3)C)ccc2OC1(CC)C
InChI:   InChI=1/C21H23N5O4/c1-5-21(4)29-16-8-7-14(9-17(16)30-21)24-18-15(19(27)28-6-2)11-22-20(25-18)26-12-13(3)10-23-26/h7-12H,5-6H2,1-4H3,(H,22,24,25)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=113.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -5.00613  SlogP: 3.78842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447538  Sterimol/B1: 2.12991  Sterimol/B2: 5.46726  Sterimol/B3: 6.39409
  Sterimol/B4: 9.7826  Sterimol/L: 16.9855 
 
 Surface and Volume Properties
  Accessible surface: 711.258  Positive charged surface: 501.878  Negative charged surface: 209.381  Volume: 383.875
  Hydrophobic surface: 538.927  Hydrophilic surface: 172.331
 
 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.