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ASINEX-ZINC04977228

 MMsINC code: MMs00420768
Type: Neutral
Formula: C29H29NO2
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)CCc1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C29H29NO2/c1-20(2)22-13-15-24(16-14-22)29(30-27(32)19-12-21-8-4-3-5-9-21)28-25-11-7-6-10-23(25)17-18-26(28)31/h3-11,13-18,20,29,31H,12,19H2,1-2H3,(H,30,32)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.556 g/mol  logS: -8.03049  SlogP: 6.60267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122989  Sterimol/B1: 2.12608  Sterimol/B2: 4.21338  Sterimol/B3: 5.47283
  Sterimol/B4: 12.3047  Sterimol/L: 18.4706 
 
 Surface and Volume Properties
  Accessible surface: 742.717  Positive charged surface: 437.56  Negative charged surface: 297.111  Volume: 440.125
  Hydrophobic surface: 654.369  Hydrophilic surface: 88.348
 
 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.