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ASINEX-ZINC04849614

 MMsINC code: MMs00379996
Type: Neutral
Formula: C23H30N4O3
SMILES:   O=C(N(CC(=O)NC(C)(C)C)c1cc(ccc1)C)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C23H30N4O3/c1-16-7-6-8-18(13-16)27(15-21(29)26-23(3,4)5)22(30)10-9-20(28)25-19-14-17(2)11-12-24-19/h6-8,11-14H,9-10,15H2,1-5H3,(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)=99.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.39641  SlogP: 3.36504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736607  Sterimol/B1: 2.14829  Sterimol/B2: 3.17122  Sterimol/B3: 6.56872
  Sterimol/B4: 8.86324  Sterimol/L: 20.4235 
 
 Surface and Volume Properties
  Accessible surface: 753.56  Positive charged surface: 520.528  Negative charged surface: 233.032  Volume: 415.75
  Hydrophobic surface: 591.172  Hydrophilic surface: 162.388
 
 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.