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ASINEX-ZINC04993305

 MMsINC code: MMs00425865
Type: Tautomer
Formula: C27H30N2O2
SMILES:   O=C1C2C(N=C(C)C(C(=O)Nc3ccccc3C)C2c2cc(ccc2)C)=CC(C1)(C)C
InChI:   InChI=1/C27H30N2O2/c1-16-9-8-11-19(13-16)24-23(26(31)29-20-12-7-6-10-17(20)2)18(3)28-21-14-27(4,5)15-22(30)25(21)24/h6-14,23-25H,15H2,1-5H3,(H,29,31)/t23-,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -5.86641  SlogP: 5.61554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156531  Sterimol/B1: 2.25408  Sterimol/B2: 3.88834  Sterimol/B3: 5.87572
  Sterimol/B4: 10.6574  Sterimol/L: 16.5655 
 
 Surface and Volume Properties
  Accessible surface: 697.365  Positive charged surface: 436.664  Negative charged surface: 260.701  Volume: 419.625
  Hydrophobic surface: 612.853  Hydrophilic surface: 84.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00425864
ASINEX-ZINC04993305