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ASINEX-ZINC04231290

 MMsINC code: MMs00320857
Type: Neutral
Formula: C24H30N4O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CN(CCN(CC)CC)C(=O)Nc1ccccc1
InChI:   InChI=1/C24H30N4O3/c1-4-27(5-2)13-14-28(24(30)25-20-9-7-6-8-10-20)17-19-15-18-11-12-21(31-3)16-22(18)26-23(19)29/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H,25,30)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.55913  SlogP: 3.9066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110765  Sterimol/B1: 2.29309  Sterimol/B2: 2.73202  Sterimol/B3: 6.17944
  Sterimol/B4: 12.0565  Sterimol/L: 18.1306 
 
 Surface and Volume Properties
  Accessible surface: 734.661  Positive charged surface: 506.021  Negative charged surface: 228.64  Volume: 423.625
  Hydrophobic surface: 604.726  Hydrophilic surface: 129.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00320858
ASINEX-ZINC04231290