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ENAMINE-ZINC03220925

 MMsINC code: MMs01313299
Type: Neutral
Formula: C23H29ClN2O2
SMILES:   Clc1cc(C(=O)c2ccccc2)c(NC(=O)CN(CC(C)C)CC(C)C)cc1
InChI:   InChI=1/C23H29ClN2O2/c1-16(2)13-26(14-17(3)4)15-22(27)25-21-11-10-19(24)12-20(21)23(28)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.95 g/mol  logS: -5.75346  SlogP: 5.1235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299719  Sterimol/B1: 2.37384  Sterimol/B2: 5.13365  Sterimol/B3: 7.5428
  Sterimol/B4: 7.9447  Sterimol/L: 14.6137 
 
 Surface and Volume Properties
  Accessible surface: 666.506  Positive charged surface: 388.493  Negative charged surface: 278.013  Volume: 403.625
  Hydrophobic surface: 552.231  Hydrophilic surface: 114.275
 
 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


MMs01313300
ENAMINE-ZINC03220925