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CHEMDIV-ZINC04658135

 MMsINC code: MMs00939779
Type: Neutral
Formula: C27H30N4
SMILES:   n1cnc2n(cc(c2c1NC1CC(CC(C1)C)(C)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H30N4/c1-19-14-21(16-27(2,3)15-19)30-25-24-23(20-10-6-4-7-11-20)17-31(26(24)29-18-28-25)22-12-8-5-9-13-22/h4-13,17-19,21H,14-16H2,1-3H3,(H,28,29,30)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.565 g/mol  logS: -9.08347  SlogP: 6.7142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951849  Sterimol/B1: 2.17666  Sterimol/B2: 3.11983  Sterimol/B3: 6.70874
  Sterimol/B4: 9.37471  Sterimol/L: 18.2766 
 
 Surface and Volume Properties
  Accessible surface: 702.479  Positive charged surface: 459.668  Negative charged surface: 238.487  Volume: 428
  Hydrophobic surface: 589.277  Hydrophilic surface: 113.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.