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CHEMDIV-ZINC02975076

 MMsINC code: MMs00900318
Type: Neutral
Formula: C26H28N4
SMILES:   n1cnc2n(cc(c2c1N(C)C1CCCCC1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H28N4/c1-19-13-15-22(16-14-19)30-17-23(20-9-5-3-6-10-20)24-25(27-18-28-26(24)30)29(2)21-11-7-4-8-12-21/h3,5-6,9-10,13-18,21H,4,7-8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -8.14268  SlogP: 6.16482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123767  Sterimol/B1: 3.93706  Sterimol/B2: 4.6688  Sterimol/B3: 5.25478
  Sterimol/B4: 6.72045  Sterimol/L: 17.8301 
 
 Surface and Volume Properties
  Accessible surface: 670.631  Positive charged surface: 465.702  Negative charged surface: 203.276  Volume: 413
  Hydrophobic surface: 618.977  Hydrophilic surface: 51.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.