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CHEMDIV-ZINC06808906

 MMsINC code: MMs01036418
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NCC(C)c1ccccc1)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C26H28N4O/c1-17(21-11-7-5-8-12-21)16-27-24(31)15-23-18(2)28-26-25(22-13-9-6-10-14-22)19(3)29-30(26)20(23)4/h5-14,17H,15-16H2,1-4H3,(H,27,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -6.05175  SlogP: 5.50552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083717  Sterimol/B1: 2.19478  Sterimol/B2: 3.4587  Sterimol/B3: 6.7369
  Sterimol/B4: 7.18999  Sterimol/L: 20.0868 
 
 Surface and Volume Properties
  Accessible surface: 749.666  Positive charged surface: 455.36  Negative charged surface: 294.307  Volume: 425
  Hydrophobic surface: 678.045  Hydrophilic surface: 71.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.