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CHEMDIV-ZINC03614370

 MMsINC code: MMs00911257
Type: Neutral
Formula: C26H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(N(Cc1ccccc1)C)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C26H28N2O3/c1-18(2)20-9-12-22(13-10-20)27-26(29)25(28(3)16-19-7-5-4-6-8-19)21-11-14-23-24(15-21)31-17-30-23/h4-15,18,25H,16-17H2,1-3H3,(H,27,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.48012  SlogP: 5.7124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795298  Sterimol/B1: 3.74067  Sterimol/B2: 4.20924  Sterimol/B3: 4.2399
  Sterimol/B4: 10.3436  Sterimol/L: 18.115 
 
 Surface and Volume Properties
  Accessible surface: 720.93  Positive charged surface: 476.064  Negative charged surface: 244.867  Volume: 415.125
  Hydrophobic surface: 600.139  Hydrophilic surface: 120.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00911258
CHEMDIV-ZINC03614370