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CHEMDIV-ZINC05043977

 MMsINC code: MMs00982895
Type: Neutral
Formula: C25H34FN3O2
SMILES:   Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C25H34FN3O2/c1-16-7-6-10-22(17(16)2)27-24(30)19-11-13-29(14-12-19)15-23-18(3)31-25(28-23)20-8-4-5-9-21(20)26/h4-5,8-9,16-17,19,22H,6-7,10-15H2,1-3H3,(H,27,30)/t16-,17+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.564 g/mol  logS: -6.18737  SlogP: 5.20842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779046  Sterimol/B1: 2.12884  Sterimol/B2: 4.12892  Sterimol/B3: 6.53366
  Sterimol/B4: 7.65125  Sterimol/L: 20.0207 
 
 Surface and Volume Properties
  Accessible surface: 739.397  Positive charged surface: 513.329  Negative charged surface: 226.069  Volume: 425
  Hydrophobic surface: 640.788  Hydrophilic surface: 98.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00982896
CHEMDIV-ZINC05043977