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IFLAB-ZINC04939751

 MMsINC code: MMs02067340
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3318 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: 0.026537  Sterimol/B1: 2.48546  Sterimol/B2: 2.94425  Sterimol/B3: 3.51632
  Sterimol/B4: 9.53238  Sterimol/L: 19.4488 
 
 Surface and Volume Properties
  Accessible surface: 637.891  Positive charged surface: 425.736  Negative charged surface: 212.155  Volume: 338
  Hydrophobic surface: 480.211  Hydrophilic surface: 157.68
 
 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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Parent related molecule:


MMs02067339
IFLAB-ZINC04939751