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CHEMDIV-ZINC02926351

 MMsINC code: MMs00892523
Type: Neutral
Formula: C22H26N4O3
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2nc(n(c2cc1)-c1ccccc1OC)C
InChI:   InChI=1/C22H26N4O3/c1-16-24-18-15-17(22(27)23-9-10-25-11-13-29-14-12-25)7-8-19(18)26(16)20-5-3-4-6-21(20)28-2/h3-8,15H,9-14H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -3.90062  SlogP: 2.40452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587353  Sterimol/B1: 2.36275  Sterimol/B2: 4.30014  Sterimol/B3: 5.48663
  Sterimol/B4: 7.34075  Sterimol/L: 19.2613 
 
 Surface and Volume Properties
  Accessible surface: 700.083  Positive charged surface: 511.832  Negative charged surface: 188.252  Volume: 385.375
  Hydrophobic surface: 613.454  Hydrophilic surface: 86.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00892524
CHEMDIV-ZINC02926351