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ASINEX-ZINC04849622

 MMsINC code: MMs00380004
Type: Neutral
Formula: C23H30N4O3
SMILES:   O=C(Nc1nccc(c1)C)CCC(=O)N(Cc1ccccc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C23H30N4O3/c1-17-12-13-24-19(14-17)25-20(28)10-11-22(30)27(15-18-8-6-5-7-9-18)16-21(29)26-23(2,3)4/h5-9,12-14H,10-11,15-16H2,1-4H3,(H,26,29)(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -3.86653  SlogP: 3.31862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412956  Sterimol/B1: 2.99807  Sterimol/B2: 3.47931  Sterimol/B3: 4.0284
  Sterimol/B4: 10.2389  Sterimol/L: 20.4786 
 
 Surface and Volume Properties
  Accessible surface: 741.061  Positive charged surface: 501.899  Negative charged surface: 239.162  Volume: 414.375
  Hydrophobic surface: 574.699  Hydrophilic surface: 166.362
 
 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: no related molecules available.