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ASINEX-ZINC03009731

 MMsINC code: MMs00283266
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC=C
InChI:   InChI=1/C25H24N2O3/c1-3-16-26-25(29)22(27-24(28)18-10-6-5-7-11-18)17-19-14-15-23(30-4-2)21-13-9-8-12-20(19)21/h3,5-15,17H,1,4,16H2,2H3,(H,26,29)(H,27,28)/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.79455  SlogP: 4.3116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476348  Sterimol/B1: 2.51775  Sterimol/B2: 4.38375  Sterimol/B3: 5.9814
  Sterimol/B4: 9.43978  Sterimol/L: 17.9969 
 
 Surface and Volume Properties
  Accessible surface: 707.369  Positive charged surface: 408.148  Negative charged surface: 289.109  Volume: 399.625
  Hydrophobic surface: 552.36  Hydrophilic surface: 155.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.