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NCID-ZINC04743135

 MMsINC code: MMs02399406
Type: Neutral
Formula: C28H34N2O3
SMILES:   O(CC)c1ccccc1C1N(CCCN1Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C28H34N2O3/c1-4-33-27-9-6-5-8-26(27)28-29(20-22-10-14-24(31-2)15-11-22)18-7-19-30(28)21-23-12-16-25(32-3)17-13-23/h5-6,8-17,28H,4,7,18-21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.591 g/mol  logS: -5.39971  SlogP: 6.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159509  Sterimol/B1: 2.38043  Sterimol/B2: 2.3986  Sterimol/B3: 6.9407
  Sterimol/B4: 10.4599  Sterimol/L: 19.3068 
 
 Surface and Volume Properties
  Accessible surface: 758.916  Positive charged surface: 550.768  Negative charged surface: 208.148  Volume: 459.125
  Hydrophobic surface: 709.567  Hydrophilic surface: 49.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.