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ANALYTICONDISCOVERY-ZINC04277841

 MMsINC code: MMs00035379
Type: Neutral
Formula: C22H32N4O6
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)NC(C)C)C(OC)=O
InChI:   InChI=1/C22H32N4O6/c1-14(2)23-22(30)26-11-10-25(15(3)27)13-19(26)20(28)24-18(21(29)32-5)12-16-6-8-17(31-4)9-7-16/h6-9,14,18-19H,10-13H2,1-5H3,(H,23,30)(H,24,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.52 g/mol  logS: -2.83603  SlogP: 0.54617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815194  Sterimol/B1: 3.62888  Sterimol/B2: 4.03307  Sterimol/B3: 6.57025
  Sterimol/B4: 9.59764  Sterimol/L: 17.6839 
 
 Surface and Volume Properties
  Accessible surface: 750.516  Positive charged surface: 564.656  Negative charged surface: 185.86  Volume: 427.875
  Hydrophobic surface: 606.309  Hydrophilic surface: 144.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.