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ENAMINE-ZINC06590338

 MMsINC code: MMs01681527
Type: Tautomer
Formula: C23H30N4O3
SMILES:   O(CC)c1cc(ccc1OCC)CCN1CN(c2n(c3c(n2)cccc3)C1)CCO
InChI:   InChI=1/C23H30N4O3/c1-3-29-21-10-9-18(15-22(21)30-4-2)11-12-25-16-26(13-14-28)23-24-19-7-5-6-8-20(19)27(23)17-25/h5-10,15,28H,3-4,11-14,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.06748  SlogP: 3.37207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681617  Sterimol/B1: 2.47735  Sterimol/B2: 3.93878  Sterimol/B3: 5.47902
  Sterimol/B4: 8.84716  Sterimol/L: 19.4592 
 
 Surface and Volume Properties
  Accessible surface: 755.999  Positive charged surface: 545.017  Negative charged surface: 210.982  Volume: 409.375
  Hydrophobic surface: 599.034  Hydrophilic surface: 156.965
 
 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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Parent related molecule:


MMs01681526
ENAMINE-ZINC06590338