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NCID-ZINC01630573

 MMsINC code: MMs02275779
Type: Neutral
Formula: C25H29NO4
SMILES:   O1c2c(cccc2)C(O)=C(C(C(C(=O)C)CN(CCCC)C)c2ccccc2)C1=O
InChI:   InChI=1/C25H29NO4/c1-4-5-15-26(3)16-20(17(2)27)22(18-11-7-6-8-12-18)23-24(28)19-13-9-10-14-21(19)30-25(23)29/h6-14,20,22,28H,4-5,15-16H2,1-3H3/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.19588  SlogP: 4.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10559  Sterimol/B1: 3.30058  Sterimol/B2: 4.36711  Sterimol/B3: 4.49945
  Sterimol/B4: 8.66982  Sterimol/L: 18.6847 
 
 Surface and Volume Properties
  Accessible surface: 674.026  Positive charged surface: 428.89  Negative charged surface: 245.135  Volume: 407.625
  Hydrophobic surface: 568.505  Hydrophilic surface: 105.521
 
 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


MMs02275780
NCID-ZINC01630573