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NCID-ZINC05842091

 MMsINC code: MMs02505858
Type: Neutral
Formula: C33H36N2O7
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2NC2CCN(CC2)Cc2ccccc2)c2cc(OC)c(O)c
(OC)c2)C1=O
InChI:   InChI=1/C33H36N2O7/c1-38-27-12-20(13-28(39-2)32(27)36)29-22-14-25-26(42-18-41-25)15-23(22)31(24-17-40-33(37)30(24)29)34-21-8-10-35(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-15,21,24,29-31,34,36H,8-11,16-18H2,1-2H3/t24-,29+,30+,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.658 g/mol  logS: -5.25361  SlogP: 4.73  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127237  Sterimol/B1: 3.61997  Sterimol/B2: 3.77612  Sterimol/B3: 7.36743
  Sterimol/B4: 9.38655  Sterimol/L: 21.3028 
 
 Surface and Volume Properties
  Accessible surface: 859.494  Positive charged surface: 634.737  Negative charged surface: 224.757  Volume: 537.875
  Hydrophobic surface: 673.26  Hydrophilic surface: 186.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02505859
NCID-ZINC05842091