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ENAMINE-ZINC07015259

 MMsINC code: MMs01720576
Type: Neutral
Formula: C18H30FN3O
SMILES:   Fc1ccc(cc1)CCNC(=O)C(NCC(CN(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)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.456 g/mol  logS: -2.48481  SlogP: 2.05027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643952  Sterimol/B1: 2.12504  Sterimol/B2: 2.92911  Sterimol/B3: 4.97875
  Sterimol/B4: 6.88923  Sterimol/L: 19.3878 
 
 Surface and Volume Properties
  Accessible surface: 635.939  Positive charged surface: 456.961  Negative charged surface: 178.979  Volume: 342
  Hydrophobic surface: 543.435  Hydrophilic surface: 92.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01720577
ENAMINE-ZINC07015259