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IBS-ZINC02104805

 MMsINC code: MMs01785972
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1ccccc1C1N(CCC2(O)C1CCCC2)CC(=O)NCc1ccccc1
InChI:   InChI=1/C25H32N2O3/c1-30-22-13-6-5-11-20(22)24-21-12-7-8-14-25(21,29)15-16-27(24)18-23(28)26-17-19-9-3-2-4-10-19/h2-6,9-11,13,21,24,29H,7-8,12,14-18H2,1H3,(H,26,28)/t21-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=295.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.74095  SlogP: 4.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117253  Sterimol/B1: 1.969  Sterimol/B2: 2.53837  Sterimol/B3: 6.50005
  Sterimol/B4: 8.92755  Sterimol/L: 18.4156 
 
 Surface and Volume Properties
  Accessible surface: 681.101  Positive charged surface: 499.615  Negative charged surface: 181.486  Volume: 406.5
  Hydrophobic surface: 620.107  Hydrophilic surface: 60.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01785973
IBS-ZINC02104805