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ENAMINE-ZINC07015259

 MMsINC code: MMs01720577
Type: Ionized
Formula: C18H32FN3O+2
SMILES:   Fc1ccc(cc1)CCNC(=O)C([NH2+]CC(C[NH+](C)C)(C)C)C
InChI:   InChI=1/C18H30FN3O/c1-14(21-12-18(2,3)13-22(4)5)17(23)20-11-10-15-6-8-16(19)9-7-15/h6-9,14,21H,10-13H2,1-5H3,(H,20,23)/p+2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.472 g/mol  logS: -2.43603  SlogP: -0.39303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710437  Sterimol/B1: 2.1901  Sterimol/B2: 2.36929  Sterimol/B3: 5.57889
  Sterimol/B4: 7.06418  Sterimol/L: 19.433 
 
 Surface and Volume Properties
  Accessible surface: 650.975  Positive charged surface: 472.906  Negative charged surface: 178.069  Volume: 353.25
  Hydrophobic surface: 513.219  Hydrophilic surface: 137.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:


MMs01720576
ENAMINE-ZINC07015259