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ASINEX-ZINC04976491

 MMsINC code: MMs00420162
Type: Neutral
Formula: C23H33N3O3
SMILES:   O=C1N(CC(C1)C(=O)N1CCC(CC1)C(=O)NC(CC)CC)c1ccc(cc1)C
InChI:   InChI=1/C23H33N3O3/c1-4-19(5-2)24-22(28)17-10-12-25(13-11-17)23(29)18-14-21(27)26(15-18)20-8-6-16(3)7-9-20/h6-9,17-19H,4-5,10-15H2,1-3H3,(H,24,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -3.34811  SlogP: 2.89132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425565  Sterimol/B1: 2.28066  Sterimol/B2: 2.44496  Sterimol/B3: 5.5381
  Sterimol/B4: 7.39778  Sterimol/L: 21.2792 
 
 Surface and Volume Properties
  Accessible surface: 702.427  Positive charged surface: 489.412  Negative charged surface: 213.015  Volume: 405
  Hydrophobic surface: 572.064  Hydrophilic surface: 130.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.