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ASINEX-ZINC00849007

 MMsINC code: MMs00191426
Type: Neutral
Formula: C25H24N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cc(OC(C)C)ccc3)ccc1)cc(cc2C)C
InChI:   InChI=1/C25H24N2O3/c1-15(2)29-21-10-6-7-18(14-21)24(28)26-20-9-5-8-19(13-20)25-27-22-12-16(3)11-17(4)23(22)30-25/h5-15H,1-4H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -8.00973  SlogP: 6.15114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155602  Sterimol/B1: 1.98139  Sterimol/B2: 2.79577  Sterimol/B3: 3.89978
  Sterimol/B4: 11.1897  Sterimol/L: 20.4211 
 
 Surface and Volume Properties
  Accessible surface: 725.413  Positive charged surface: 440.947  Negative charged surface: 284.465  Volume: 396.375
  Hydrophobic surface: 607.398  Hydrophilic surface: 118.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.