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PUBCHEM-ZINC03610952

 MMsINC code: MMs03021940
Type: Neutral
Formula: C17H27ClN2O
SMILES:   Clc1ccc(cc1)CC(NC(=O)C(N(CC)CC)C)(C)C
InChI:   InChI=1/C17H27ClN2O/c1-6-20(7-2)13(3)16(21)19-17(4,5)12-14-8-10-15(18)11-9-14/h8-11,13H,6-7,12H2,1-5H3,(H,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.869 g/mol  logS: -3.86071  SlogP: 3.50757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986843  Sterimol/B1: 1.97544  Sterimol/B2: 3.54733  Sterimol/B3: 4.52901
  Sterimol/B4: 6.57916  Sterimol/L: 17.0551 
 
 Surface and Volume Properties
  Accessible surface: 572.408  Positive charged surface: 350.326  Negative charged surface: 222.083  Volume: 321.5
  Hydrophobic surface: 465.182  Hydrophilic surface: 107.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03021941
PUBCHEM-ZINC03610952