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NCID-ZINC01630566

 MMsINC code: MMs02275771
Type: Neutral
Formula: C24H27NO4
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)CN(CC)CC)c2ccccc2)C1=O
InChI:   InChI=1/C24H27NO4/c1-4-25(5-2)15-19(16(3)26)21(17-11-7-6-8-12-17)22-23(27)18-13-9-10-14-20(18)29-24(22)28/h6-14,19,21,27H,4-5,15H2,1-3H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -4.8061  SlogP: 4.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205626  Sterimol/B1: 2.57252  Sterimol/B2: 2.91272  Sterimol/B3: 6.28183
  Sterimol/B4: 8.9555  Sterimol/L: 15.4667 
 
 Surface and Volume Properties
  Accessible surface: 629.361  Positive charged surface: 378.158  Negative charged surface: 251.203  Volume: 388.625
  Hydrophobic surface: 506.593  Hydrophilic surface: 122.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02275772
NCID-ZINC01630566