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CHEMDIV-ZINC06744637

 MMsINC code: MMs01008733
Type: Neutral
Formula: C24H20N4O3
SMILES:   O(C)c1ccc(cc1)C1N(Cc2cccnc2)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C24H20N4O3/c1-31-17-10-8-16(9-11-17)23-20-21(18-6-2-3-7-19(18)29)26-27-22(20)24(30)28(23)14-15-5-4-12-25-13-15/h2-13,23,29H,14H2,1H3,(H,26,27)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=125.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -4.49765  SlogP: 4.2932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245938  Sterimol/B1: 2.34617  Sterimol/B2: 4.27919  Sterimol/B3: 5.14394
  Sterimol/B4: 11.0377  Sterimol/L: 15.2186 
 
 Surface and Volume Properties
  Accessible surface: 647.967  Positive charged surface: 430.834  Negative charged surface: 217.133  Volume: 384.875
  Hydrophobic surface: 480.621  Hydrophilic surface: 167.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.