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ASINEX-ZINC00803261

 MMsINC code: MMs00171306
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1ccccc1C(=O)NC(CC)C
InChI:   InChI=1/C24H23N3O3/c1-3-15(2)25-23(29)17-10-4-5-12-19(17)26-21(28)14-27-20-13-7-9-16-8-6-11-18(22(16)20)24(27)30/h4-13,15H,3,14H2,1-2H3,(H,25,29)(H,26,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -6.48001  SlogP: 3.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819155  Sterimol/B1: 2.38095  Sterimol/B2: 2.97144  Sterimol/B3: 5.66686
  Sterimol/B4: 8.39843  Sterimol/L: 18.2918 
 
 Surface and Volume Properties
  Accessible surface: 685.196  Positive charged surface: 409.712  Negative charged surface: 265.891  Volume: 385.875
  Hydrophobic surface: 551.43  Hydrophilic surface: 133.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.