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IFLAB-ZINC05258822

 MMsINC code: MMs02087858
Type: Neutral
Formula: C19H23N3O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(CC(=O)Nc1cccnc1)C(O)=O
InChI:   InChI=1/C19H23N3O5/c1-26-16-6-5-13(10-17(16)27-2)7-9-21-15(19(24)25)11-18(23)22-14-4-3-8-20-12-14/h3-6,8,10,12,15,21H,7,9,11H2,1-2H3,(H,22,23)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -1.90366  SlogP: 1.71287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450159  Sterimol/B1: 3.00005  Sterimol/B2: 3.99512  Sterimol/B3: 5.85596
  Sterimol/B4: 7.09194  Sterimol/L: 18.2306 
 
 Surface and Volume Properties
  Accessible surface: 672.579  Positive charged surface: 505.381  Negative charged surface: 167.199  Volume: 352.875
  Hydrophobic surface: 512.251  Hydrophilic surface: 160.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.