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ENAMINE-ZINC03325533

 MMsINC code: MMs01372890
Type: Neutral
Formula: C15H20F2N3O3+
SMILES:   Fc1cc(NC(=O)C[NH+]2CCN(CC2)C(OCC)=O)ccc1F
InChI:   InChI=1/C15H19F2N3O3/c1-2-23-15(22)20-7-5-19(6-8-20)10-14(21)18-11-3-4-12(16)13(17)9-11/h3-4,9H,2,5-8,10H2,1H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.339 g/mol  logS: -2.66988  SlogP: 0.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566306  Sterimol/B1: 1.969  Sterimol/B2: 3.29928  Sterimol/B3: 4.25861
  Sterimol/B4: 7.18396  Sterimol/L: 18.5242 
 
 Surface and Volume Properties
  Accessible surface: 580.852  Positive charged surface: 396.453  Negative charged surface: 184.399  Volume: 298
  Hydrophobic surface: 462.556  Hydrophilic surface: 118.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01372891
ENAMINE-ZINC03325533