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COMGENEX-ZINC06723513

 MMsINC code: MMs01194223
Type: Neutral
Formula: C20H27FN4O2
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)CC)CCN1CCOCC1
InChI:   InChI=1/C20H27FN4O2/c1-2-20(26)25(10-9-23-11-13-27-14-12-23)16-19-22-7-8-24(19)15-17-3-5-18(21)6-4-17/h3-8H,2,9-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.46 g/mol  logS: -2.21645  SlogP: 2.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196277  Sterimol/B1: 2.2222  Sterimol/B2: 3.38189  Sterimol/B3: 5.51693
  Sterimol/B4: 10.4735  Sterimol/L: 14.5121 
 
 Surface and Volume Properties
  Accessible surface: 647.374  Positive charged surface: 465.834  Negative charged surface: 181.54  Volume: 366.25
  Hydrophobic surface: 551.244  Hydrophilic surface: 96.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01194224
COMGENEX-ZINC06723513