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CHEMBLOCK-ZINC04575684

 MMsINC code: MMs00557958
Type: Neutral
Formula: C22H26N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cccnc1
InChI:   InChI=1/C22H26N4O3/c27-21(19-7-2-1-3-8-19)25-20(16-18-6-4-9-23-17-18)22(28)24-10-5-11-26-12-14-29-15-13-26/h1-4,6-9,16-17H,5,10-15H2,(H,24,28)(H,25,27)/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -3.17585  SlogP: 1.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308549  Sterimol/B1: 2.73756  Sterimol/B2: 3.10271  Sterimol/B3: 3.59853
  Sterimol/B4: 9.42403  Sterimol/L: 20.1388 
 
 Surface and Volume Properties
  Accessible surface: 704.145  Positive charged surface: 508.977  Negative charged surface: 195.168  Volume: 387.25
  Hydrophobic surface: 605.62  Hydrophilic surface: 98.525
 
 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


MMs00557959
CHEMBLOCK-ZINC04575684