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CHEMDIV-ZINC06943930

 MMsINC code: MMs01067160
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1N(N=C(c2c1nn(c2C)-c1ccccc1)C)C(C(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C24H25N5O2/c1-5-18-11-13-19(14-12-18)25-23(30)17(4)29-24(31)22-21(15(2)26-29)16(3)28(27-22)20-9-7-6-8-10-20/h6-14,17H,5H2,1-4H3,(H,25,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -6.02582  SlogP: 3.95009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644658  Sterimol/B1: 2.62302  Sterimol/B2: 3.54633  Sterimol/B3: 5.10536
  Sterimol/B4: 6.41418  Sterimol/L: 21.9481 
 
 Surface and Volume Properties
  Accessible surface: 715.372  Positive charged surface: 418.542  Negative charged surface: 296.83  Volume: 406.75
  Hydrophobic surface: 572.451  Hydrophilic surface: 142.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.