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CHEMDIV-ZINC00644354

 MMsINC code: MMs00856337
Type: Neutral
Formula: C22H24N4O4
SMILES:   O(CC(O)Cn1nnc2c1cccc2)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H24N4O4/c1-4-29-22(28)21-14(2)25(3)19-10-9-16(11-17(19)21)30-13-15(27)12-26-20-8-6-5-7-18(20)23-24-26/h5-11,15,27H,4,12-13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -3.89909  SlogP: 3.47362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426204  Sterimol/B1: 2.48732  Sterimol/B2: 3.38222  Sterimol/B3: 5.22677
  Sterimol/B4: 10.1624  Sterimol/L: 19.4534 
 
 Surface and Volume Properties
  Accessible surface: 716.568  Positive charged surface: 435.671  Negative charged surface: 275.197  Volume: 389.5
  Hydrophobic surface: 558.641  Hydrophilic surface: 157.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.