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CHEMDIV-ZINC04118702

 MMsINC code: MMs00927848
Type: Neutral
Formula: C25H32FN3O2
SMILES:   Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C25H32FN3O2/c1-18-23(28-25(31-18)21-9-5-6-10-22(21)26)17-29-15-12-20(13-16-29)24(30)27-14-11-19-7-3-2-4-8-19/h5-7,9-10,20H,2-4,8,11-17H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.548 g/mol  logS: -5.96659  SlogP: 5.27422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610986  Sterimol/B1: 2.30461  Sterimol/B2: 3.58971  Sterimol/B3: 6.84255
  Sterimol/B4: 7.69897  Sterimol/L: 21.4833 
 
 Surface and Volume Properties
  Accessible surface: 766.05  Positive charged surface: 540.091  Negative charged surface: 225.959  Volume: 424.75
  Hydrophobic surface: 681.227  Hydrophilic surface: 84.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00927849
CHEMDIV-ZINC04118702