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NCID-ZINC04974974

 MMsINC code: MMs02423037
Type: Neutral
Formula: C26H42N2O5
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(NC(=O)NCC(OCC)=O)CC1)CC3)C
InChI:   InChI=1/C26H42N2O5/c1-5-32-23(30)15-27-24(31)28-18-10-12-25(3)17(14-18)6-7-19-20-8-9-22(33-16(2)29)26(20,4)13-11-21(19)25/h17-22H,5-15H2,1-4H3,(H2,27,28,31)/t17-,18+,19+,20-,21+,22+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.631 g/mol  logS: -6.2222  SlogP: 4.1917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061241  Sterimol/B1: 4.02958  Sterimol/B2: 4.17853  Sterimol/B3: 4.67039
  Sterimol/B4: 5.94111  Sterimol/L: 24.1164 
 
 Surface and Volume Properties
  Accessible surface: 763.147  Positive charged surface: 552.535  Negative charged surface: 210.613  Volume: 458.875
  Hydrophobic surface: 570.261  Hydrophilic surface: 192.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.