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ASINEX-ZINC04714097

 MMsINC code: MMs00363686
Type: Neutral
Formula: C27H31NO2
SMILES:   O(C)c1ccccc1C1(O)C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO2/c1-19-25(21-13-7-5-8-14-21)28(3)26(22-15-9-6-10-16-22)20(2)27(19,29)23-17-11-12-18-24(23)30-4/h5-20,25-26,29H,1-4H3/t19-,20+,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -5.59589  SlogP: 6.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287901  Sterimol/B1: 2.2342  Sterimol/B2: 4.41681  Sterimol/B3: 6.37732
  Sterimol/B4: 8.11172  Sterimol/L: 13.9362 
 
 Surface and Volume Properties
  Accessible surface: 625.513  Positive charged surface: 415.993  Negative charged surface: 209.52  Volume: 409.125
  Hydrophobic surface: 587.692  Hydrophilic surface: 37.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00363687
ASINEX-ZINC04714097