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PUBCHEM-ZINC02000250

 MMsINC code: MMs02842581
Type: Neutral
Formula: C28H29NO2
SMILES:   O(C(=O)C(c1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2)CCN(CC)CC
InChI:   InChI=1/C28H29NO2/c1-3-29(4-2)17-18-31-28(30)27(25-15-13-21-9-5-7-11-23(21)19-25)26-16-14-22-10-6-8-12-24(22)20-26/h5-16,19-20,27H,3-4,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.545 g/mol  logS: -7.77861  SlogP: 6.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154859  Sterimol/B1: 2.56683  Sterimol/B2: 2.94438  Sterimol/B3: 5.58779
  Sterimol/B4: 12.1739  Sterimol/L: 16.8954 
 
 Surface and Volume Properties
  Accessible surface: 741.568  Positive charged surface: 455.23  Negative charged surface: 265.074  Volume: 427.5
  Hydrophobic surface: 676.045  Hydrophilic surface: 65.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02842582
PUBCHEM-ZINC02000250