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ASINEX-ZINC04952114

 MMsINC code: MMs00411726
Type: Neutral
Formula: C26H31NO3
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)N(CC(C)C)CC(C)C)cccc3
InChI:   InChI=1/C26H31NO3/c1-15(2)13-27(14-16(3)4)25(28)23-21-17-9-5-7-11-19(17)22(24(23)26(29)30)20-12-8-6-10-18(20)21/h5-12,15-16,21-24H,13-14H2,1-4H3,(H,29,30)/t21-,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -4.28008  SlogP: 4.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270398  Sterimol/B1: 2.13296  Sterimol/B2: 5.13475  Sterimol/B3: 5.23286
  Sterimol/B4: 10.0471  Sterimol/L: 14.8393 
 
 Surface and Volume Properties
  Accessible surface: 632.217  Positive charged surface: 409.755  Negative charged surface: 222.462  Volume: 408.125
  Hydrophobic surface: 508.537  Hydrophilic surface: 123.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00411727
ASINEX-ZINC04952114