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IBS-ZINC05477812

 MMsINC code: MMs01951227
Type: Neutral
Formula: C21H34ClNO
SMILES:   Clc1ccc(cc1)C(NCCC1(CC(OCC1)(CC)C)C(C)C)C
InChI:   InChI=1/C21H34ClNO/c1-6-20(5)15-21(16(2)3,12-14-24-20)11-13-23-17(4)18-7-9-19(22)10-8-18/h7-10,16-17,23H,6,11-15H2,1-5H3/t17-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.962 g/mol  logS: -5.56185  SlogP: 6.0977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102693  Sterimol/B1: 3.54151  Sterimol/B2: 3.55937  Sterimol/B3: 4.66808
  Sterimol/B4: 5.52123  Sterimol/L: 19.264 
 
 Surface and Volume Properties
  Accessible surface: 628.69  Positive charged surface: 388.303  Negative charged surface: 240.387  Volume: 368.875
  Hydrophobic surface: 527.763  Hydrophilic surface: 100.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01951228
IBS-ZINC05477812