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ANALYTICONDISCOVERY-ZINC05415650

 MMsINC code: MMs00037341
Type: Neutral
Formula: C22H34N4O6
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C1CCCCC1)C(=O)CCCC(O)=O
InChI:   InChI=1/C22H34N4O6/c27-18(9-4-10-19(28)29)26-13-12-25(22(32)15-6-2-1-3-7-15)14-17(26)21(31)24-16-8-5-11-23-20(16)30/h15-17H,1-14H2,(H,23,30)(H,24,31)(H,28,29)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.536 g/mol  logS: -2.58603  SlogP: 0.2558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531459  Sterimol/B1: 3.54365  Sterimol/B2: 4.18016  Sterimol/B3: 6.69739
  Sterimol/B4: 7.66797  Sterimol/L: 17.6394 
 
 Surface and Volume Properties
  Accessible surface: 717.411  Positive charged surface: 531.816  Negative charged surface: 185.595  Volume: 423.375
  Hydrophobic surface: 491.502  Hydrophilic surface: 225.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs00037342
ANALYTICONDISCOVERY-ZINC05415650