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IBS-ZINC02453805

 MMsINC code: MMs01868990
Type: Neutral
Formula: C22H36ClNO
SMILES:   Clc1ccc(cc1)C(NCCC1(CC(OCC1)(C)C)CCC(C)C)C
InChI:   InChI=1/C22H36ClNO/c1-17(2)10-11-22(13-15-25-21(4,5)16-22)12-14-24-18(3)19-6-8-20(23)9-7-19/h6-9,17-18,24H,10-16H2,1-5H3/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.989 g/mol  logS: -6.39052  SlogP: 6.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115823  Sterimol/B1: 2.70359  Sterimol/B2: 2.93972  Sterimol/B3: 5.29454
  Sterimol/B4: 7.98095  Sterimol/L: 17.9847 
 
 Surface and Volume Properties
  Accessible surface: 653.411  Positive charged surface: 420.977  Negative charged surface: 232.434  Volume: 389.625
  Hydrophobic surface: 549.781  Hydrophilic surface: 103.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01868991
IBS-ZINC02453805