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COMGENEX-ZINC06723787

 MMsINC code: MMs01194529
Type: Neutral
Formula: C25H36N4O2
SMILES:   O1CCN(CC1)CCN(C(=O)C1CCC1)Cc1nccn1Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C25H36N4O2/c1-19-15-20(2)23(21(3)16-19)17-28-8-7-26-24(28)18-29(25(30)22-5-4-6-22)10-9-27-11-13-31-14-12-27/h7-8,15-16,22H,4-6,9-14,17-18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -3.95818  SlogP: 3.85036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130241  Sterimol/B1: 3.4159  Sterimol/B2: 5.49845  Sterimol/B3: 6.99201
  Sterimol/B4: 6.99461  Sterimol/L: 16.1747 
 
 Surface and Volume Properties
  Accessible surface: 717.415  Positive charged surface: 441.58  Negative charged surface: 135.912  Volume: 444
  Hydrophobic surface: 665.655  Hydrophilic surface: 51.76
 
 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


MMs01194530
COMGENEX-ZINC06723787