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CHEMDIV-ZINC02714809

 MMsINC code: MMs00885412
Type: Neutral
Formula: C25H26N4
SMILES:   n1cnc2n(cc(c2c1N1CC(CC(C1)C)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H26N4/c1-18-13-19(2)15-28(14-18)24-23-22(20-9-5-3-6-10-20)16-29(25(23)27-17-26-24)21-11-7-4-8-12-21/h3-12,16-19H,13-15H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -7.35531  SlogP: 5.5698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117449  Sterimol/B1: 2.22988  Sterimol/B2: 5.58021  Sterimol/B3: 6.21692
  Sterimol/B4: 6.61174  Sterimol/L: 16.5071 
 
 Surface and Volume Properties
  Accessible surface: 620.125  Positive charged surface: 419.268  Negative charged surface: 198.148  Volume: 390
  Hydrophobic surface: 529.033  Hydrophilic surface: 91.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.