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CHEMDIV-ZINC05043780

 MMsINC code: MMs00982865
Type: Neutral
Formula: C21H26FN3O2
SMILES:   Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)N1CCCC1
InChI:   InChI=1/C21H26FN3O2/c1-15-19(23-20(27-15)17-6-2-3-7-18(17)22)14-24-12-8-16(9-13-24)21(26)25-10-4-5-11-25/h2-3,6-7,16H,4-5,8-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.456 g/mol  logS: -4.44563  SlogP: 3.88992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746647  Sterimol/B1: 2.25024  Sterimol/B2: 2.53474  Sterimol/B3: 4.98625
  Sterimol/B4: 9.20981  Sterimol/L: 17.0912 
 
 Surface and Volume Properties
  Accessible surface: 651.952  Positive charged surface: 458.818  Negative charged surface: 193.135  Volume: 362.5
  Hydrophobic surface: 596.868  Hydrophilic surface: 55.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00982866
CHEMDIV-ZINC05043780