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IBS-ZINC05026767

 MMsINC code: MMs01915096
Type: Neutral
Formula: C20H26N4O4
SMILES:   O1CCN(CC1)CCCN\C(\C)=C/1\C(=O)N(c2ccccc2C)C(=O)NC\1=O
InChI:   InChI=1/C20H26N4O4/c1-14-6-3-4-7-16(14)24-19(26)17(18(25)22-20(24)27)15(2)21-8-5-9-23-10-12-28-13-11-23/h3-4,6-7,21H,5,8-13H2,1-2H3,(H,22,25,27)/b17-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -3.15253  SlogP: 1.16372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659054  Sterimol/B1: 2.23299  Sterimol/B2: 5.07423  Sterimol/B3: 6.28631
  Sterimol/B4: 6.99432  Sterimol/L: 17.1928 
 
 Surface and Volume Properties
  Accessible surface: 661.658  Positive charged surface: 466.782  Negative charged surface: 194.876  Volume: 367.5
  Hydrophobic surface: 525.259  Hydrophilic surface: 136.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01915098
IBS-ZINC05026767


MMs01915099
IBS-ZINC05026767


MMs01915097
IBS-ZINC05026767