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ANALYTICONDISCOVERY-ZINC05413152

 MMsINC code: MMs00036634
Type: Neutral
Formula: C18H22N4O2
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NCC2CC2)C1
InChI:   InChI=1/C18H22N4O2/c1-2-4-13(5-3-1)14-9-22(21-20-14)16-11-24-17-15(10-23-18(16)17)19-8-12-6-7-12/h1-5,9,12,15-19H,6-8,10-11H2/t15-,16-,17+,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.60898  SlogP: 1.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556473  Sterimol/B1: 2.45705  Sterimol/B2: 3.34464  Sterimol/B3: 4.00604
  Sterimol/B4: 7.01344  Sterimol/L: 18.408 
 
 Surface and Volume Properties
  Accessible surface: 612.378  Positive charged surface: 391.871  Negative charged surface: 220.506  Volume: 320.375
  Hydrophobic surface: 470.212  Hydrophilic surface: 142.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00036635
ANALYTICONDISCOVERY-ZINC05413152