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IFLAB-ZINC04939755

 MMsINC code: MMs02067342
Type: Ionized
Formula: C17H24F2N3O4+
SMILES:   Fc1cc(F)ccc1NC(=O)CC([NH2+]CCC[NH+]1CCOCC1)C(=O)[O-]
InChI:   InChI=1/C17H23F2N3O4/c18-12-2-3-14(13(19)10-12)21-16(23)11-15(17(24)25)20-4-1-5-22-6-8-26-9-7-22/h2-3,10,15,20H,1,4-9,11H2,(H,21,23)(H,24,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.392 g/mol  logS: -2.42444  SlogP: -2.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354206  Sterimol/B1: 2.53689  Sterimol/B2: 3.3273  Sterimol/B3: 3.59323
  Sterimol/B4: 8.85287  Sterimol/L: 19.3616 
 
 Surface and Volume Properties
  Accessible surface: 635.613  Positive charged surface: 428.452  Negative charged surface: 207.161  Volume: 337
  Hydrophobic surface: 479.192  Hydrophilic surface: 156.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  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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MMs02067341
IFLAB-ZINC04939755