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PEAKDALE-ZINC01743988

 MMsINC code: MMs02615633
Type: Neutral
Formula: C21H28N4O5
SMILES:   O(c1ccccc1C(=O)NC(CC(C)C)C(=O)NCC)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C21H28N4O5/c1-6-22-20(27)15(11-13(2)3)23-19(26)14-9-7-8-10-16(14)30-21-24-17(28-4)12-18(25-21)29-5/h7-10,12-13,15H,6,11H2,1-5H3,(H,22,27)(H,23,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=76.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -5.6008  SlogP: 2.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305878  Sterimol/B1: 2.62816  Sterimol/B2: 6.0562  Sterimol/B3: 7.13169
  Sterimol/B4: 7.71296  Sterimol/L: 14.6367 
 
 Surface and Volume Properties
  Accessible surface: 707.101  Positive charged surface: 520.043  Negative charged surface: 187.058  Volume: 400.875
  Hydrophobic surface: 559.197  Hydrophilic surface: 147.904
 
 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.