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PUBCHEM-ZINC03735213

 MMsINC code: MMs03063417
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C27H28N2O2/c1-17-13-18(2)25-21-11-12-28-26(27(21)29-22(25)14-17)20-9-10-23(24(15-20)30-3)31-16-19-7-5-4-6-8-19/h4-10,13-15,26,28-29H,11-12,16H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.33647  SlogP: 5.96931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11671  Sterimol/B1: 2.1081  Sterimol/B2: 4.86936  Sterimol/B3: 5.58172
  Sterimol/B4: 10.029  Sterimol/L: 19.605 
 
 Surface and Volume Properties
  Accessible surface: 737.185  Positive charged surface: 497.444  Negative charged surface: 234.728  Volume: 417.875
  Hydrophobic surface: 685.214  Hydrophilic surface: 51.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063418
PUBCHEM-ZINC03735213