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COMGENEX-ZINC06724076

 MMsINC code: MMs01194817
Type: Neutral
Formula: C25H30FN3O
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC(C)C
InChI:   InChI=1/C25H30FN3O/c1-17(2)14-29(25(30)21-7-6-8-22(26)13-21)16-24-27-9-10-28(24)15-23-19(4)11-18(3)12-20(23)5/h6-13,17H,14-16H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.533 g/mol  logS: -5.73836  SlogP: 5.82696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742583  Sterimol/B1: 4.00861  Sterimol/B2: 4.59256  Sterimol/B3: 5.53398
  Sterimol/B4: 6.00018  Sterimol/L: 17.1631 
 
 Surface and Volume Properties
  Accessible surface: 666.961  Positive charged surface: 423.863  Negative charged surface: 243.098  Volume: 411.75
  Hydrophobic surface: 589.174  Hydrophilic surface: 77.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.