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CHEMDIV-ZINC06782391

 MMsINC code: MMs01022385
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)C(CC)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C22H28N4O2/c1-3-17(21(27)23-15-16-9-7-13-24(16)4-2)26-19-11-6-5-10-18(19)25-14-8-12-20(25)22(26)28/h5-6,8,10-12,14,16-17H,3-4,7,9,13,15H2,1-2H3,(H,23,27)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.39642  SlogP: 2.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141922  Sterimol/B1: 2.37383  Sterimol/B2: 4.9409  Sterimol/B3: 6.02228
  Sterimol/B4: 8.16815  Sterimol/L: 16.6713 
 
 Surface and Volume Properties
  Accessible surface: 663.077  Positive charged surface: 424.693  Negative charged surface: 238.384  Volume: 380.875
  Hydrophobic surface: 545.822  Hydrophilic surface: 117.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01022386
CHEMDIV-ZINC06782391