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COMGENEX-ZINC06723062

 MMsINC code: MMs01193737
Type: Neutral
Formula: C27H39N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)CC(C)C)C(CC)c1ccccc1
InChI:   InChI=1/C27H39N3O2/c1-8-24(21-12-10-9-11-13-21)27(32)30(17-19(2)3)18-22-16-23(28-26(31)20(4)5)14-15-25(22)29(6)7/h9-16,19-20,24H,8,17-18H2,1-7H3,(H,28,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.628 g/mol  logS: -5.24253  SlogP: 5.7919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123826  Sterimol/B1: 2.47277  Sterimol/B2: 6.2195  Sterimol/B3: 6.79666
  Sterimol/B4: 8.60665  Sterimol/L: 15.9648 
 
 Surface and Volume Properties
  Accessible surface: 741.529  Positive charged surface: 518.495  Negative charged surface: 223.034  Volume: 467.25
  Hydrophobic surface: 598.188  Hydrophilic surface: 143.341
 
 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.