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CHEMBRIDGE-ZINC02839779

 MMsINC code: MMs00724109
Type: Neutral
Formula: C18H27ClN2O2
SMILES:   Clc1cc(OC(C(=O)NC2CC(NC(C2)(C)C)(C)C)C)ccc1
InChI:   InChI=1/C18H27ClN2O2/c1-12(23-15-8-6-7-13(19)9-15)16(22)20-14-10-17(2,3)21-18(4,5)11-14/h6-9,12,14,21H,10-11H2,1-5H3,(H,20,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.879 g/mol  logS: -4.29749  SlogP: 3.5327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810962  Sterimol/B1: 2.26599  Sterimol/B2: 3.11508  Sterimol/B3: 4.28524
  Sterimol/B4: 7.03187  Sterimol/L: 17.3137 
 
 Surface and Volume Properties
  Accessible surface: 605.48  Positive charged surface: 364.714  Negative charged surface: 240.766  Volume: 337.125
  Hydrophobic surface: 475.171  Hydrophilic surface: 130.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00724110
CHEMBRIDGE-ZINC02839779