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ENAMINE-ZINC05342592

 MMsINC code: MMs01608161
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N(CC(=O)NC(CCc2ccccc2)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26N4O3/c1-16(11-12-17-7-3-2-4-8-17)26-22(29)15-28-23(30)21(27-24(28)31)13-18-14-25-20-10-6-5-9-19(18)20/h2-10,14,16,21,25H,11-13,15H2,1H3,(H,26,29)(H,27,31)/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.68468  SlogP: 2.76824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053445  Sterimol/B1: 2.42665  Sterimol/B2: 2.82074  Sterimol/B3: 6.02621
  Sterimol/B4: 7.76823  Sterimol/L: 21.4548 
 
 Surface and Volume Properties
  Accessible surface: 729.855  Positive charged surface: 439.938  Negative charged surface: 286.79  Volume: 407.25
  Hydrophobic surface: 539.934  Hydrophilic surface: 189.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.