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CHEMDIV-ZINC06796693

 MMsINC code: MMs01025454
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1c2cccnc2N(CCCC(=O)Nc2cc(C)c(cc2)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C25H25N3O3/c1-17-12-13-20(16-18(17)2)27-22(29)11-7-15-28-24-21(10-6-14-26-24)31-23(25(28)30)19-8-4-3-5-9-19/h3-6,8-10,12-14,16,23H,7,11,15H2,1-2H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.52918  SlogP: 4.67954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886643  Sterimol/B1: 3.99743  Sterimol/B2: 4.43856  Sterimol/B3: 5.44059
  Sterimol/B4: 6.77437  Sterimol/L: 18.0376 
 
 Surface and Volume Properties
  Accessible surface: 717.497  Positive charged surface: 455.323  Negative charged surface: 262.174  Volume: 404.25
  Hydrophobic surface: 624.724  Hydrophilic surface: 92.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.