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COMGENEX-ZINC06663322

 MMsINC code: MMs01176457
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1nc(C)c(c1)C(=O)N(Cc1[nH]cnc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H18N4O2/c1-15-20(13-27-24-15)21(26)25(12-18-11-22-14-23-18)19-9-7-17(8-10-19)16-5-3-2-4-6-16/h2-11,13-14H,12H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=177.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.16004  SlogP: 4.48652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493407  Sterimol/B1: 2.09466  Sterimol/B2: 3.24778  Sterimol/B3: 4.07264
  Sterimol/B4: 9.38407  Sterimol/L: 17.2133 
 
 Surface and Volume Properties
  Accessible surface: 597.872  Positive charged surface: 322.305  Negative charged surface: 263.795  Volume: 337.875
  Hydrophobic surface: 510.228  Hydrophilic surface: 87.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.