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CHEMDIV-ZINC04672422

 MMsINC code: MMs00941182
Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1ccc(cc1)C1N(Cc2ccccc2)C(=O)CN(C2CCCC(C)C2C)C1=O
InChI:   InChI=1/C25H29FN2O2/c1-17-7-6-10-22(18(17)2)27-16-23(29)28(15-19-8-4-3-5-9-19)24(25(27)30)20-11-13-21(26)14-12-20/h3-5,8-9,11-14,17-18,22,24H,6-7,10,15-16H2,1-2H3/t17-,18-,22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -5.89145  SlogP: 4.9244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179402  Sterimol/B1: 3.6656  Sterimol/B2: 4.72782  Sterimol/B3: 4.91665
  Sterimol/B4: 8.72413  Sterimol/L: 14.7117 
 
 Surface and Volume Properties
  Accessible surface: 649.069  Positive charged surface: 397.063  Negative charged surface: 252.007  Volume: 402
  Hydrophobic surface: 571.35  Hydrophilic surface: 77.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.