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COMGENEX-ZINC06723290

 MMsINC code: MMs01193972
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)C(C(C)C)C)c1cc(ccc1)C
InChI:   InChI=1/C26H37N3O2/c1-17(2)20(6)29(26(31)21-11-9-10-19(5)14-21)16-22-15-23(27-25(30)18(3)4)12-13-24(22)28(7)8/h9-15,17-18,20H,16H2,1-8H3,(H,27,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -5.2652  SlogP: 5.60882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192035  Sterimol/B1: 3.05322  Sterimol/B2: 5.1723  Sterimol/B3: 5.32144
  Sterimol/B4: 9.28293  Sterimol/L: 17.4709 
 
 Surface and Volume Properties
  Accessible surface: 715.504  Positive charged surface: 493.098  Negative charged surface: 222.406  Volume: 444.75
  Hydrophobic surface: 585.634  Hydrophilic surface: 129.87
 
 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.