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IFLAB-ZINC05258731

 MMsINC code: MMs02087778
Type: Neutral
Formula: C15H21F2N3O3
SMILES:   Fc1cc(F)ccc1NC(=O)CC(NCCCN(C)C)C(O)=O
InChI:   InChI=1/C15H21F2N3O3/c1-20(2)7-3-6-18-13(15(22)23)9-14(21)19-12-5-4-10(16)8-11(12)17/h4-5,8,13,18H,3,6-7,9H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.347 g/mol  logS: -1.92129  SlogP: 1.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634853  Sterimol/B1: 3.45052  Sterimol/B2: 3.66645  Sterimol/B3: 4.03402
  Sterimol/B4: 8.74001  Sterimol/L: 15.6351 
 
 Surface and Volume Properties
  Accessible surface: 592.008  Positive charged surface: 416.175  Negative charged surface: 175.833  Volume: 299.375
  Hydrophobic surface: 460.206  Hydrophilic surface: 131.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02087779
IFLAB-ZINC05258731