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CHEMDIV-ZINC06796587

 MMsINC code: MMs01025425
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1c2cccnc2N(CCCC(=O)Nc2cccc(C)c2C)C(=O)C1c1ccccc1
InChI:   InChI=1/C25H25N3O3/c1-17-9-6-12-20(18(17)2)27-22(29)14-8-16-28-24-21(13-7-15-26-24)31-23(25(28)30)19-10-4-3-5-11-19/h3-7,9-13,15,23H,8,14,16H2,1-2H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.21573  SlogP: 4.67954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616541  Sterimol/B1: 3.85539  Sterimol/B2: 4.69275  Sterimol/B3: 5.0122
  Sterimol/B4: 5.65124  Sterimol/L: 20.7418 
 
 Surface and Volume Properties
  Accessible surface: 705.206  Positive charged surface: 442.872  Negative charged surface: 262.333  Volume: 403
  Hydrophobic surface: 626.194  Hydrophilic surface: 79.012
 
 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.