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ASINEX-ZINC04848273

 MMsINC code: MMs00378660
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(C)c1ccccc1N(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCCC(C)C
InChI:   InChI=1/C23H30N4O4/c1-17(2)13-15-25-22(29)16-27(18-8-4-5-9-19(18)31-3)23(30)12-11-21(28)26-20-10-6-7-14-24-20/h4-10,14,17H,11-13,15-16H2,1-3H3,(H,25,29)(H,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -4.07674  SlogP: 3.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768  Sterimol/B1: 2.54626  Sterimol/B2: 3.69709  Sterimol/B3: 5.23277
  Sterimol/B4: 9.76312  Sterimol/L: 21.8308 
 
 Surface and Volume Properties
  Accessible surface: 772.905  Positive charged surface: 560.275  Negative charged surface: 212.63  Volume: 421.75
  Hydrophobic surface: 612.189  Hydrophilic surface: 160.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.