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COMGENEX-ZINC06688894

 MMsINC code: MMs01183946
Type: Neutral
Formula: C23H32N4O2
SMILES:   O1CCN(CC1)CCN(C(=O)C1CCC1)Cc1nccn1Cc1ccc(cc1)C
InChI:   InChI=1/C23H32N4O2/c1-19-5-7-20(8-6-19)17-26-10-9-24-22(26)18-27(23(28)21-3-2-4-21)12-11-25-13-15-29-16-14-25/h5-10,21H,2-4,11-18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.01034  SlogP: 3.23352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221458  Sterimol/B1: 2.75658  Sterimol/B2: 4.47888  Sterimol/B3: 6.8905
  Sterimol/B4: 9.30288  Sterimol/L: 15.0306 
 
 Surface and Volume Properties
  Accessible surface: 683.829  Positive charged surface: 399.075  Negative charged surface: 135.686  Volume: 408
  Hydrophobic surface: 625.595  Hydrophilic surface: 58.234
 
 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


MMs01183947
COMGENEX-ZINC06688894