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IBS-ZINC02124449

 MMsINC code: MMs01791039
Type: Neutral
Formula: C29H40N2O7
SMILES:   O1C2C(C(CN3CCN(CC3)c3ccccc3)C1=O)C(O)C1(C(C(C2)C)C(OC(=O)C)C
C1OC(=O)C)C
InChI:   InChI=1/C29H40N2O7/c1-17-14-22-25(27(34)29(4)24(37-19(3)33)15-23(26(17)29)36-18(2)32)21(28(35)38-22)16-30-10-12-31(13-11-30)20-8-6-5-7-9-20/h5-9,17,21-27,34H,10-16H2,1-4H3/t17-,21-,22-,23+,24+,25-,26-,27+,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.646 g/mol  logS: -4.15  SlogP: 2.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223078  Sterimol/B1: 2.85284  Sterimol/B2: 3.45311  Sterimol/B3: 7.45052
  Sterimol/B4: 8.27623  Sterimol/L: 18.9972 
 
 Surface and Volume Properties
  Accessible surface: 790.735  Positive charged surface: 515.816  Negative charged surface: 274.919  Volume: 505.75
  Hydrophobic surface: 616.004  Hydrophilic surface: 174.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs01791040
IBS-ZINC02124449