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NCID-ZINC05665470

 MMsINC code: MMs02485847
Type: Neutral
Formula: C30H41N3O5
SMILES:   O(C)c1cc2CCn3c(-c2cc1)c(COC(=O)NC1CCCCC1)c(COC(=O)NC1CCCCC1)
c3C
InChI:   InChI=1/C30H41N3O5/c1-20-26(18-37-29(34)31-22-9-5-3-6-10-22)27(19-38-30(35)32-23-11-7-4-8-12-23)28-25-14-13-24(36-2)17-21(25)15-16-33(20)28/h13-14,17,22-23H,3-12,15-16,18-19H2,1-2H3,(H,31,34)(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.674 g/mol  logS: -6.05311  SlogP: 6.94519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050563  Sterimol/B1: 2.13408  Sterimol/B2: 3.49154  Sterimol/B3: 3.71763
  Sterimol/B4: 14.2777  Sterimol/L: 21.0702 
 
 Surface and Volume Properties
  Accessible surface: 895.902  Positive charged surface: 680.382  Negative charged surface: 215.52  Volume: 521.125
  Hydrophobic surface: 768.48  Hydrophilic surface: 127.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.