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CHEMDIV-ZINC04800151

 MMsINC code: MMs00957865
Type: Neutral
Formula: C27H37N3O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)NCCN(CCC)CCC)c1ccc(OC)cc1
InChI:   InChI=1/C27H37N3O4/c1-5-16-29(17-6-2)18-15-28-27(32)24-19-25(31)30(21-9-13-23(34-4)14-10-21)26(24)20-7-11-22(33-3)12-8-20/h7-14,24,26H,5-6,15-19H2,1-4H3,(H,28,32)/t24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.61 g/mol  logS: -4.2653  SlogP: 4.1317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674677  Sterimol/B1: 2.03069  Sterimol/B2: 2.37039  Sterimol/B3: 6.51778
  Sterimol/B4: 10.0848  Sterimol/L: 21.2323 
 
 Surface and Volume Properties
  Accessible surface: 821.552  Positive charged surface: 618.216  Negative charged surface: 203.335  Volume: 473.5
  Hydrophobic surface: 691.333  Hydrophilic surface: 130.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00957866
CHEMDIV-ZINC04800151