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NCID-ZINC01661024

 MMsINC code: MMs02298177
Type: Neutral
Formula: C26H32N4O2
SMILES:   O(C1CCC(Oc2ccc(cc2)C2=NC(CN2)C)CC1)c1ccc(cc1)C1=NC(CN1)C
InChI:   InChI=1/C26H32N4O2/c1-17-15-27-25(29-17)19-3-7-21(8-4-19)31-23-11-13-24(14-12-23)32-22-9-5-20(6-10-22)26-28-16-18(2)30-26/h3-10,17-18,23-24H,11-16H2,1-2H3,(H,27,29)(H,28,30)/t17-,18-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.568 g/mol  logS: -5.6698  SlogP: 3.9322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447427  Sterimol/B1: 1.969  Sterimol/B2: 3.64701  Sterimol/B3: 4.31918
  Sterimol/B4: 9.11328  Sterimol/L: 23.3354 
 
 Surface and Volume Properties
  Accessible surface: 780.273  Positive charged surface: 564.082  Negative charged surface: 216.191  Volume: 436.25
  Hydrophobic surface: 634.94  Hydrophilic surface: 145.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.