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ENAMINE-ZINC02626409

 MMsINC code: MMs01259092
Type: Neutral
Formula: C25H22N4O2
SMILES:   O(C)c1ccc(cc1)C1N(c2ccccc2)C(=O)Nc2n(nc(c12)C)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-17-22-23(18-13-15-21(31-2)16-14-18)28(19-9-5-3-6-10-19)25(30)26-24(22)29(27-17)20-11-7-4-8-12-20/h3-16,23H,1-2H3,(H,26,30)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=138.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.8653  SlogP: 5.42632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203527  Sterimol/B1: 2.21011  Sterimol/B2: 3.49727  Sterimol/B3: 7.02987
  Sterimol/B4: 8.02564  Sterimol/L: 15.8861 
 
 Surface and Volume Properties
  Accessible surface: 661.716  Positive charged surface: 396.63  Negative charged surface: 265.086  Volume: 396.5
  Hydrophobic surface: 592.082  Hydrophilic surface: 69.634
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.