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NCID-ZINC01661613

 MMsINC code: MMs02298659
Type: Neutral
Formula: C24H29NO5
SMILES:   O(C)c1cc2C3C(c4cc(OC)c(OC)cc4-c2cc1OC)CN1C(CCC1)C3O
InChI:   InChI=1/C24H29NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,17-18,23-24,26H,5-7,12H2,1-4H3/t17-,18+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -4.37737  SlogP: 3.4077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133222  Sterimol/B1: 2.50715  Sterimol/B2: 2.88397  Sterimol/B3: 5.18216
  Sterimol/B4: 10.6806  Sterimol/L: 14.3493 
 
 Surface and Volume Properties
  Accessible surface: 651.233  Positive charged surface: 559.16  Negative charged surface: 86.2965  Volume: 394.25
  Hydrophobic surface: 595.808  Hydrophilic surface: 55.425
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02298660
NCID-ZINC01661613