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ENAMINE-ZINC05895262

 MMsINC code: MMs01644585
Type: Neutral
Formula: C24H28N4O3
SMILES:   O=C1N(CC(=O)N2CCN(CC2)c2ccccc2)C(=O)NC1(CCc1ccccc1)C
InChI:   InChI=1/C24H28N4O3/c1-24(13-12-19-8-4-2-5-9-19)22(30)28(23(31)25-24)18-21(29)27-16-14-26(15-17-27)20-10-6-3-7-11-20/h2-11H,12-18H2,1H3,(H,25,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.33001  SlogP: 2.27847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584794  Sterimol/B1: 2.46357  Sterimol/B2: 2.48075  Sterimol/B3: 5.83427
  Sterimol/B4: 8.37814  Sterimol/L: 19.9087 
 
 Surface and Volume Properties
  Accessible surface: 718.309  Positive charged surface: 452.83  Negative charged surface: 265.479  Volume: 411.875
  Hydrophobic surface: 573.414  Hydrophilic surface: 144.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.