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PUBCHEM-ZINC02038064

 MMsINC code: MMs02862396
Type: Neutral
Formula: C22H25ClFN3O
SMILES:   Clc1cc2c(N(CCCN(CC)CC)C(=O)CN=C2c2ccccc2F)cc1
InChI:   InChI=1/C22H25ClFN3O/c1-3-26(4-2)12-7-13-27-20-11-10-16(23)14-18(20)22(25-15-21(27)28)17-8-5-6-9-19(17)24/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.913 g/mol  logS: -5.58075  SlogP: 4.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196228  Sterimol/B1: 3.22194  Sterimol/B2: 4.87057  Sterimol/B3: 5.99676
  Sterimol/B4: 7.64296  Sterimol/L: 15.5827 
 
 Surface and Volume Properties
  Accessible surface: 657.769  Positive charged surface: 398.947  Negative charged surface: 258.822  Volume: 383.125
  Hydrophobic surface: 571.095  Hydrophilic surface: 86.674
 
 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


MMs02862397
PUBCHEM-ZINC02038064