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CHEMDIV-ZINC06797255

 MMsINC code: MMs01025744
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C22H22N4O2/c1-16(11-12-17-7-3-2-4-8-17)24-20(27)15-26-21-18(9-5-13-23-21)25-14-6-10-19(25)22(26)28/h2-10,13-14,16H,11-12,15H2,1H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -3.50143  SlogP: 2.96997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541725  Sterimol/B1: 1.98892  Sterimol/B2: 2.74089  Sterimol/B3: 4.88339
  Sterimol/B4: 9.1541  Sterimol/L: 19.4888 
 
 Surface and Volume Properties
  Accessible surface: 660.342  Positive charged surface: 394.673  Negative charged surface: 265.669  Volume: 367.375
  Hydrophobic surface: 538.333  Hydrophilic surface: 122.009
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.