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COMGENEX-ZINC06696364

 MMsINC code: MMs01188120
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O4/c1-17-7-9-19(10-8-17)20-16-22(31-26-20)23(28)25-21(15-18-5-3-2-4-6-18)24(29)27-11-13-30-14-12-27/h2-10,21-22H,11-16H2,1H3,(H,25,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.78202  SlogP: 2.07429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855427  Sterimol/B1: 3.068  Sterimol/B2: 4.77547  Sterimol/B3: 6.33987
  Sterimol/B4: 6.63903  Sterimol/L: 18.2606 
 
 Surface and Volume Properties
  Accessible surface: 709.358  Positive charged surface: 451.861  Negative charged surface: 257.497  Volume: 407.5
  Hydrophobic surface: 606.961  Hydrophilic surface: 102.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.