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PEAKDALE-ZINC01743999

 MMsINC code: MMs02615635
Type: Neutral
Formula: C21H28N4O5
SMILES:   O(c1ccccc1C(=O)NC(C(C)C)C(=O)NC(C)C)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C21H28N4O5/c1-12(2)18(20(27)22-13(3)4)25-19(26)14-9-7-8-10-15(14)30-21-23-16(28-5)11-17(24-21)29-6/h7-13,18H,1-6H3,(H,22,27)(H,25,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -5.09934  SlogP: 2.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250964  Sterimol/B1: 2.51876  Sterimol/B2: 6.08886  Sterimol/B3: 7.20166
  Sterimol/B4: 8.94211  Sterimol/L: 15.1987 
 
 Surface and Volume Properties
  Accessible surface: 713.38  Positive charged surface: 510.155  Negative charged surface: 203.225  Volume: 401.875
  Hydrophobic surface: 543.721  Hydrophilic surface: 169.659
 
 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.