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ENAMINE-ZINC03362204

 MMsINC code: MMs01396486
Type: Neutral
Formula: C26H30N2O4
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C26H30N2O4/c1-16-12-21(17(2)28(16)14-19-6-5-11-31-19)25(29)15-32-26(30)18-9-10-24-22(13-18)20-7-3-4-8-23(20)27-24/h9-10,12-13,19,27H,3-8,11,14-15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.536 g/mol  logS: -4.9036  SlogP: 4.95008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195742  Sterimol/B1: 2.29749  Sterimol/B2: 2.34964  Sterimol/B3: 5.20616
  Sterimol/B4: 7.44446  Sterimol/L: 24.0249 
 
 Surface and Volume Properties
  Accessible surface: 751.687  Positive charged surface: 531.007  Negative charged surface: 214.272  Volume: 429.625
  Hydrophobic surface: 647.04  Hydrophilic surface: 104.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.