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COMGENEX-ZINC00736868

 MMsINC code: MMs01125857
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)c2ccc(cc2)C)ccc1N1CCCCC1
InChI:   InChI=1/C25H31N3O3/c1-18-7-9-19(10-8-18)24(29)27-20-11-12-23(28-13-3-2-4-14-28)22(16-20)25(30)26-17-21-6-5-15-31-21/h7-12,16,21H,2-6,13-15,17H2,1H3,(H,26,30)(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.3515  SlogP: 4.14642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460092  Sterimol/B1: 3.35814  Sterimol/B2: 3.97731  Sterimol/B3: 4.07062
  Sterimol/B4: 10.3008  Sterimol/L: 19.3041 
 
 Surface and Volume Properties
  Accessible surface: 753.568  Positive charged surface: 540.191  Negative charged surface: 213.377  Volume: 420.125
  Hydrophobic surface: 678.403  Hydrophilic surface: 75.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.