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PUBCHEM-ZINC06651489

 MMsINC code: MMs03834421
Type: Neutral
Formula: C24H20N4O3
SMILES:   OCC(NC(=O)C1c2c(-c3c1cccc3)cccc2)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H20N4O3/c29-13-20(22(30)28-24-26-18-11-5-6-12-19(18)27-24)25-23(31)21-16-9-3-1-7-14(16)15-8-2-4-10-17(15)21/h1-12,20-21,29H,13H2,(H,25,31)(H2,26,27,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -6.83115  SlogP: 2.791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650322  Sterimol/B1: 3.4055  Sterimol/B2: 3.60937  Sterimol/B3: 4.89651
  Sterimol/B4: 7.92569  Sterimol/L: 20.3151 
 
 Surface and Volume Properties
  Accessible surface: 689.068  Positive charged surface: 397.586  Negative charged surface: 280.618  Volume: 384.125
  Hydrophobic surface: 535.104  Hydrophilic surface: 153.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.