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PEAKDALE-ZINC01496560

 MMsINC code: MMs02610051
Type: Neutral
Formula: C19H22N4O5
SMILES:   O(c1ccccc1C(=O)NC1CCCCNC1=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C19H22N4O5/c1-26-15-11-16(27-2)23-19(22-15)28-14-9-4-3-7-12(14)17(24)21-13-8-5-6-10-20-18(13)25/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3,(H,20,25)(H,21,24)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -4.46832  SlogP: 1.6846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2184  Sterimol/B1: 2.52229  Sterimol/B2: 5.50329  Sterimol/B3: 7.26678
  Sterimol/B4: 8.09122  Sterimol/L: 13.3131 
 
 Surface and Volume Properties
  Accessible surface: 646.662  Positive charged surface: 475.566  Negative charged surface: 171.096  Volume: 352.875
  Hydrophobic surface: 515.503  Hydrophilic surface: 131.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.