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ASINEX-ZINC04217907

 MMsINC code: MMs00318865
Type: Neutral
Formula: C20H25N5O5
SMILES:   o1nc(C(=O)N)c(N)c1C(=O)N(Cc1ccc(OC)cc1)CC(=O)NC1CCCC1
InChI:   InChI=1/C20H25N5O5/c1-29-14-8-6-12(7-9-14)10-25(11-15(26)23-13-4-2-3-5-13)20(28)18-16(21)17(19(22)27)24-30-18/h6-9,13H,2-5,10-11,21H2,1H3,(H2,22,27)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.45 g/mol  logS: -3.29698  SlogP: 1.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104151  Sterimol/B1: 2.26475  Sterimol/B2: 4.21488  Sterimol/B3: 6.10234
  Sterimol/B4: 9.09674  Sterimol/L: 17.426 
 
 Surface and Volume Properties
  Accessible surface: 689.503  Positive charged surface: 493.231  Negative charged surface: 196.272  Volume: 382.75
  Hydrophobic surface: 446.086  Hydrophilic surface: 243.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.