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ASINEX-ZINC04998883

 MMsINC code: MMs00427972
Type: Neutral
Formula: C23H33N3O3
SMILES:   O=C1N(CC(C1)C(=O)N1CCC(CC1)C(=O)NC(CCC)C)c1ccc(cc1)C
InChI:   InChI=1/C23H33N3O3/c1-4-5-17(3)24-22(28)18-10-12-25(13-11-18)23(29)19-14-21(27)26(15-19)20-8-6-16(2)7-9-20/h6-9,17-19H,4-5,10-15H2,1-3H3,(H,24,28)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -3.66156  SlogP: 2.89132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772405  Sterimol/B1: 2.22651  Sterimol/B2: 2.9135  Sterimol/B3: 5.34403
  Sterimol/B4: 8.76514  Sterimol/L: 19.9227 
 
 Surface and Volume Properties
  Accessible surface: 714.716  Positive charged surface: 496.848  Negative charged surface: 217.869  Volume: 406.625
  Hydrophobic surface: 579.383  Hydrophilic surface: 135.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.