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PUBCHEM-ZINC03657238

 MMsINC code: MMs03035420
Type: Neutral
Formula: C25H29FN2O3
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)N1CCC(CC1)C
InChI:   InChI=1/C25H29FN2O3/c1-17-11-13-27(14-12-17)25(30)22-20-5-3-4-6-21(20)24(29)28(15-16-31-2)23(22)18-7-9-19(26)10-8-18/h3-10,17,22-23H,11-16H2,1-2H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.516 g/mol  logS: -5.02492  SlogP: 4.1068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259302  Sterimol/B1: 4.53805  Sterimol/B2: 4.80623  Sterimol/B3: 5.06327
  Sterimol/B4: 8.18395  Sterimol/L: 14.5147 
 
 Surface and Volume Properties
  Accessible surface: 647.32  Positive charged surface: 454.418  Negative charged surface: 192.902  Volume: 412.375
  Hydrophobic surface: 584.651  Hydrophilic surface: 62.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.