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IBS-ZINC01783184

 MMsINC code: MMs01774644
Type: Neutral
Formula: C27H33NO2
SMILES:   O(C)c1ccccc1C(CCNC(C)c1ccccc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C27H33NO2/c1-20(2)30-24-16-14-23(15-17-24)25(26-12-8-9-13-27(26)29-4)18-19-28-21(3)22-10-6-5-7-11-22/h5-17,20-21,25,28H,18-19H2,1-4H3/t21-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.566 g/mol  logS: -5.88137  SlogP: 6.4507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115442  Sterimol/B1: 2.96487  Sterimol/B2: 4.23133  Sterimol/B3: 5.31958
  Sterimol/B4: 10.4001  Sterimol/L: 19.0425 
 
 Surface and Volume Properties
  Accessible surface: 760.861  Positive charged surface: 507.989  Negative charged surface: 252.873  Volume: 432.375
  Hydrophobic surface: 685.114  Hydrophilic surface: 75.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01774645
IBS-ZINC01783184