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CHEMDIV-ZINC04459742

 MMsINC code: MMs00935666
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(CCCCC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2
InChI:   InChI=1/C26H32N2O2/c1-4-5-8-15-30-19-13-11-18(12-14-19)25-24-22(16-26(2,3)17-23(24)29)27-20-9-6-7-10-21(20)28-25/h6-7,9-14,25,27-28H,4-5,8,15-17H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -6.56154  SlogP: 6.573  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668952  Sterimol/B1: 3.85632  Sterimol/B2: 4.15405  Sterimol/B3: 4.30402
  Sterimol/B4: 8.15997  Sterimol/L: 19.6506 
 
 Surface and Volume Properties
  Accessible surface: 707.893  Positive charged surface: 509.367  Negative charged surface: 198.525  Volume: 414.5
  Hydrophobic surface: 582.382  Hydrophilic surface: 125.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.