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COMGENEX-ZINC06723809

 MMsINC code: MMs01194553
Type: Neutral
Formula: C20H27FN4O
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)C1CCC1)CCN(C)C
InChI:   InChI=1/C20H27FN4O/c1-23(2)12-13-25(20(26)17-4-3-5-17)15-19-22-10-11-24(19)14-16-6-8-18(21)9-7-16/h6-11,17H,3-5,12-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.461 g/mol  logS: -2.53992  SlogP: 3.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159182  Sterimol/B1: 3.57868  Sterimol/B2: 3.65833  Sterimol/B3: 4.79238
  Sterimol/B4: 8.73134  Sterimol/L: 15.7512 
 
 Surface and Volume Properties
  Accessible surface: 624.436  Positive charged surface: 348.563  Negative charged surface: 125.988  Volume: 359.875
  Hydrophobic surface: 580.711  Hydrophilic surface: 43.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01194554
COMGENEX-ZINC06723809