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CHEMBRIDGE-ZINC04802808

 MMsINC code: MMs00787161
Type: Neutral
Formula: C25H26ClNO
SMILES:   Clc1ccccc1CC1(O)CC(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26ClNO/c1-18-24(20-12-6-3-7-13-20)27-23(19-10-4-2-5-11-19)17-25(18,28)16-21-14-8-9-15-22(21)26/h2-15,18,23-24,27-28H,16-17H2,1H3/t18-,23-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.942 g/mol  logS: -6.00855  SlogP: 5.91657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367269  Sterimol/B1: 2.31015  Sterimol/B2: 4.16131  Sterimol/B3: 6.90263
  Sterimol/B4: 8.13068  Sterimol/L: 13.6089 
 
 Surface and Volume Properties
  Accessible surface: 608.142  Positive charged surface: 339.492  Negative charged surface: 268.649  Volume: 381
  Hydrophobic surface: 569.895  Hydrophilic surface: 38.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00787162
CHEMBRIDGE-ZINC04802808