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IBS-ZINC05024396

 MMsINC code: MMs01912313
Type: Neutral
Formula: C25H34ClNO2
SMILES:   Clc1ccc(cc1)C(NCCC1(CC(OCC1)C(C)C)c1ccccc1OC)C
InChI:   InChI=1/C25H34ClNO2/c1-18(2)24-17-25(14-16-29-24,22-7-5-6-8-23(22)28-4)13-15-27-19(3)20-9-11-21(26)12-10-20/h5-12,18-19,24,27H,13-17H2,1-4H3/t19-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.005 g/mol  logS: -5.44329  SlogP: 6.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166968  Sterimol/B1: 3.68684  Sterimol/B2: 4.39262  Sterimol/B3: 6.02892
  Sterimol/B4: 6.5674  Sterimol/L: 19.0275 
 
 Surface and Volume Properties
  Accessible surface: 710.929  Positive charged surface: 456.139  Negative charged surface: 254.79  Volume: 428.375
  Hydrophobic surface: 639.933  Hydrophilic surface: 70.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01912314
IBS-ZINC05024396