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NCID-ZINC05649085

 MMsINC code: MMs02483379
Type: Neutral
Formula: C29H43N3O5
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)CN2CCN(CC2)C)(CCCC3(C
)C)C1=O
InChI:   InChI=1/C29H43N3O5/c1-17(2)18-15-19-21(24(36-7)23(18)35-6)29-10-8-9-28(3,4)26(29)25(37-27(29)34)22(19)30-20(33)16-32-13-11-31(5)12-14-32/h15,17,22,25-26H,8-14,16H2,1-7H3,(H,30,33)/t22-,25-,26-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.679 g/mol  logS: -5.94689  SlogP: 3.3305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141208  Sterimol/B1: 3.81487  Sterimol/B2: 4.7479  Sterimol/B3: 5.07217
  Sterimol/B4: 8.46657  Sterimol/L: 17.8578 
 
 Surface and Volume Properties
  Accessible surface: 739.088  Positive charged surface: 611.971  Negative charged surface: 127.117  Volume: 506.125
  Hydrophobic surface: 600.944  Hydrophilic surface: 138.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02483380
NCID-ZINC05649085