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ANALYTICONDISCOVERY-ZINC04222571

 MMsINC code: MMs00031033
Type: Neutral
Formula: C22H34N2O4
SMILES:   O1CCN(CC1)CCNC(=O)C(C)C1CCc2c(C1O)c(C)c(OC)cc2C
InChI:   InChI=1/C22H34N2O4/c1-14-13-19(27-4)16(3)20-17(14)5-6-18(21(20)25)15(2)22(26)23-7-8-24-9-11-28-12-10-24/h13,15,18,21,25H,5-12H2,1-4H3,(H,23,26)/t15-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.524 g/mol  logS: -3.06172  SlogP: 2.08781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443731  Sterimol/B1: 3.36023  Sterimol/B2: 4.04562  Sterimol/B3: 4.65167
  Sterimol/B4: 7.48155  Sterimol/L: 19.2237 
 
 Surface and Volume Properties
  Accessible surface: 691.578  Positive charged surface: 555.694  Negative charged surface: 135.885  Volume: 395.125
  Hydrophobic surface: 597.141  Hydrophilic surface: 94.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00031034
ANALYTICONDISCOVERY-ZINC04222571