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COMGENEX-ZINC06708122

 MMsINC code: MMs01189894
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)CCC)C(CC)c1ccccc1
InChI:   InChI=1/C26H37N3O2/c1-7-16-29(26(31)23(8-2)20-12-10-9-11-13-20)18-21-17-22(27-25(30)19(3)4)14-15-24(21)28(5)6/h9-15,17,19,23H,7-8,16,18H2,1-6H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -5.04076  SlogP: 5.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107569  Sterimol/B1: 2.24698  Sterimol/B2: 3.38272  Sterimol/B3: 5.63775
  Sterimol/B4: 10.4297  Sterimol/L: 19.4676 
 
 Surface and Volume Properties
  Accessible surface: 732.602  Positive charged surface: 510.14  Negative charged surface: 222.462  Volume: 449.375
  Hydrophobic surface: 605.38  Hydrophilic surface: 127.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.