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ASINEX-ZINC04993305

 MMsINC code: MMs00425867
Type: Tautomer
Formula: C27H30N2O2
SMILES:   O=C1C2C(=NC(=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/h6-13,23-25H,3,14-15H2,1-2,4-5H3,(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)=129.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.05123  SlogP: 5.61554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135378  Sterimol/B1: 2.12336  Sterimol/B2: 3.50777  Sterimol/B3: 5.83023
  Sterimol/B4: 10.4011  Sterimol/L: 17.2912 
 
 Surface and Volume Properties
  Accessible surface: 698.013  Positive charged surface: 431.39  Negative charged surface: 266.623  Volume: 419.875
  Hydrophobic surface: 598.008  Hydrophilic surface: 100.005
 
 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