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ANALYTICONDISCOVERY-ZINC05413791

 MMsINC code: MMs00036802
Type: Neutral
Formula: C21H27N5O5
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)Nc1ccc(cc1)C(=O)C)C(=O)C
InChI:   InChI=1/C21H27N5O5/c1-13(27)15-5-7-16(8-6-15)23-21(31)25-10-11-26(14(2)28)18(12-25)20(30)24-17-4-3-9-22-19(17)29/h5-8,17-18H,3-4,9-12H2,1-2H3,(H,22,29)(H,23,31)(H,24,30)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.477 g/mol  logS: -2.75477  SlogP: 0.3486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038582  Sterimol/B1: 2.60884  Sterimol/B2: 3.46361  Sterimol/B3: 3.47867
  Sterimol/B4: 9.62251  Sterimol/L: 19.4808 
 
 Surface and Volume Properties
  Accessible surface: 701.558  Positive charged surface: 485.187  Negative charged surface: 216.371  Volume: 395.875
  Hydrophobic surface: 517.893  Hydrophilic surface: 183.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.