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ASINEX-ZINC04981869

 MMsINC code: MMs00421421
Type: Neutral
Formula: C23H33N3O4
SMILES:   O(C(=O)C1CCN(CC1)C(=O)C1(NC(=O)Nc2ccccc2C)CCCCC1)CC
InChI:   InChI=1/C23H33N3O4/c1-3-30-20(27)18-11-15-26(16-12-18)21(28)23(13-7-4-8-14-23)25-22(29)24-19-10-6-5-9-17(19)2/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3,(H2,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -4.17062  SlogP: 3.62112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211193  Sterimol/B1: 2.45348  Sterimol/B2: 5.0117  Sterimol/B3: 6.86427
  Sterimol/B4: 8.49202  Sterimol/L: 15.7999 
 
 Surface and Volume Properties
  Accessible surface: 702.546  Positive charged surface: 490.747  Negative charged surface: 211.799  Volume: 410.625
  Hydrophobic surface: 605.907  Hydrophilic surface: 96.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.