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ENAMINE-ZINC06578695

 MMsINC code: MMs01676246
Type: Neutral
Formula: C17H26FN3O
SMILES:   Fc1ccc(cc1)CCNC(=O)C(N1CCN(CC1)CC)C
InChI:   InChI=1/C17H26FN3O/c1-3-20-10-12-21(13-11-20)14(2)17(22)19-9-8-15-4-6-16(18)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,19,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.413 g/mol  logS: -2.4865  SlogP: 1.51037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536775  Sterimol/B1: 2.17814  Sterimol/B2: 3.01386  Sterimol/B3: 4.25132
  Sterimol/B4: 6.16728  Sterimol/L: 18.5649 
 
 Surface and Volume Properties
  Accessible surface: 584.5  Positive charged surface: 415.552  Negative charged surface: 168.949  Volume: 315.375
  Hydrophobic surface: 505.889  Hydrophilic surface: 78.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01676247
ENAMINE-ZINC06578695