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ENAMINE-ZINC02652687

 MMsINC code: MMs01276481
Type: Neutral
Formula: C20H33ClN2O2
SMILES:   Clc1ccc(cc1)C(OCC(O)CNC1CC(NC(C1)(C)C)(C)C)C
InChI:   InChI=1/C20H33ClN2O2/c1-14(15-6-8-16(21)9-7-15)25-13-18(24)12-22-17-10-19(2,3)23-20(4,5)11-17/h6-9,14,17-18,22-24H,10-13H2,1-5H3/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.949 g/mol  logS: -3.75514  SlogP: 3.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704454  Sterimol/B1: 2.12581  Sterimol/B2: 2.62432  Sterimol/B3: 6.31755
  Sterimol/B4: 6.55513  Sterimol/L: 19.9038 
 
 Surface and Volume Properties
  Accessible surface: 685.798  Positive charged surface: 436.337  Negative charged surface: 249.461  Volume: 379.5
  Hydrophobic surface: 531.914  Hydrophilic surface: 153.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01276482
ENAMINE-ZINC02652687