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CHEMDIV-ZINC02714917

 MMsINC code: MMs00885424
Type: Neutral
Formula: C28H32N4
SMILES:   n1cnc2n(cc(c2c1NC1CC(CC(C1)C)(C)C)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C28H32N4/c1-19-9-8-12-23(14-19)32-17-24(21-10-6-5-7-11-21)25-26(29-18-30-27(25)32)31-22-13-20(2)15-28(3,4)16-22/h5-12,14,17-18,20,22H,13,15-16H2,1-4H3,(H,29,30,31)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.592 g/mol  logS: -9.55739  SlogP: 7.02262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862208  Sterimol/B1: 3.02256  Sterimol/B2: 5.50354  Sterimol/B3: 5.81898
  Sterimol/B4: 6.9328  Sterimol/L: 18.8661 
 
 Surface and Volume Properties
  Accessible surface: 738.07  Positive charged surface: 488.035  Negative charged surface: 245.478  Volume: 441.375
  Hydrophobic surface: 624.494  Hydrophilic surface: 113.576
 
 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.