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COMGENEX-ZINC00736874

 MMsINC code: MMs01125863
Type: Neutral
Formula: C25H37N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCC2CCCC2)ccc1N1CCCCC1
InChI:   InChI=1/C25H37N3O3/c29-24(13-10-19-7-2-3-8-19)27-20-11-12-23(28-14-4-1-5-15-28)22(17-20)25(30)26-18-21-9-6-16-31-21/h11-12,17,19,21H,1-10,13-16,18H2,(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)=139.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.589 g/mol  logS: -5.79287  SlogP: 4.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414478  Sterimol/B1: 3.26322  Sterimol/B2: 4.17052  Sterimol/B3: 5.57593
  Sterimol/B4: 9.77917  Sterimol/L: 19.2149 
 
 Surface and Volume Properties
  Accessible surface: 784.329  Positive charged surface: 628.182  Negative charged surface: 156.147  Volume: 440.25
  Hydrophobic surface: 698.279  Hydrophilic surface: 86.05
 
 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.