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ENAMINE-ZINC06638946

 MMsINC code: MMs01688574
Type: Neutral
Formula: C20H25FN4O
SMILES:   Fc1ccc(cc1)CCNC(=O)C(N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C20H25FN4O/c1-16(20(26)23-11-9-17-5-7-18(21)8-6-17)24-12-14-25(15-13-24)19-4-2-3-10-22-19/h2-8,10,16H,9,11-15H2,1H3,(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.445 g/mol  logS: -3.03627  SlogP: 2.09007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04369  Sterimol/B1: 2.17175  Sterimol/B2: 2.44071  Sterimol/B3: 4.89067
  Sterimol/B4: 7.55217  Sterimol/L: 20.558 
 
 Surface and Volume Properties
  Accessible surface: 644.05  Positive charged surface: 439.735  Negative charged surface: 204.314  Volume: 351.125
  Hydrophobic surface: 566.432  Hydrophilic surface: 77.618
 
 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


MMs01688575
ENAMINE-ZINC06638946