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ANALYTICONDISCOVERY-ZINC05396061

 MMsINC code: MMs00035597
Type: Neutral
Formula: C22H33N5O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1ccc(N(C)C)cc1)C(=O)NC(C)C)C
)C
InChI:   InChI=1/C22H33N5O5/c1-14(2)23-22(31)27-12-11-26(13-18(27)19(28)24-15(3)21(30)32-6)20(29)16-7-9-17(10-8-16)25(4)5/h7-10,14-15,18H,11-13H2,1-6H3,(H,23,31)(H,24,28)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.536 g/mol  logS: -2.97144  SlogP: 0.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448181  Sterimol/B1: 2.28426  Sterimol/B2: 2.51577  Sterimol/B3: 5.02124
  Sterimol/B4: 11.8073  Sterimol/L: 20.2283 
 
 Surface and Volume Properties
  Accessible surface: 767.274  Positive charged surface: 587.643  Negative charged surface: 179.63  Volume: 430.125
  Hydrophobic surface: 595.707  Hydrophilic surface: 171.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.