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ASINEX-ZINC04949768

 MMsINC code: MMs00410910
Type: Neutral
Formula: C21H26N2O5
SMILES:   O1CCN(CC1)C(=O)c1ccc(NC(=O)C2CC(C)=C(CC2C(O)=O)C)cc1
InChI:   InChI=1/C21H26N2O5/c1-13-11-17(18(21(26)27)12-14(13)2)19(24)22-16-5-3-15(4-6-16)20(25)23-7-9-28-10-8-23/h3-6,17-18H,7-12H2,1-2H3,(H,22,24)(H,26,27)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -2.50669  SlogP: 2.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996812  Sterimol/B1: 2.09387  Sterimol/B2: 3.17479  Sterimol/B3: 5.07439
  Sterimol/B4: 8.43123  Sterimol/L: 16.6059 
 
 Surface and Volume Properties
  Accessible surface: 641.105  Positive charged surface: 458.076  Negative charged surface: 183.029  Volume: 363.5
  Hydrophobic surface: 495.394  Hydrophilic surface: 145.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00410911
ASINEX-ZINC04949768