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CHEMDIV-ZINC06943895

 MMsINC code: MMs01067152
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1N(N=C(c2c1nn(c2C)-c1ccccc1)C)C(C(=O)Nc1cccc(C)c1C)C
InChI:   InChI=1/C24H25N5O2/c1-14-10-9-13-20(15(14)2)25-23(30)18(5)29-24(31)22-21(16(3)26-29)17(4)28(27-22)19-11-7-6-8-12-19/h6-13,18H,1-5H3,(H,25,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.67107  SlogP: 4.00456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766398  Sterimol/B1: 3.88222  Sterimol/B2: 4.13362  Sterimol/B3: 5.0152
  Sterimol/B4: 5.06578  Sterimol/L: 21.0696 
 
 Surface and Volume Properties
  Accessible surface: 700.237  Positive charged surface: 400.961  Negative charged surface: 299.276  Volume: 405.125
  Hydrophobic surface: 584.319  Hydrophilic surface: 115.918
 
 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.