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CHEMBLOCK-ZINC04770827

 MMsINC code: MMs00578379
Type: Neutral
Formula: C22H27N5O3
SMILES:   O(C)c1ccc(N2C(=O)C(NC3CCN(CC3)c3nc(nc(c3)C)C)CC2=O)cc1
InChI:   InChI=1/C22H27N5O3/c1-14-12-20(24-15(2)23-14)26-10-8-16(9-11-26)25-19-13-21(28)27(22(19)29)17-4-6-18(30-3)7-5-17/h4-7,12,16,19,25H,8-11,13H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -3.5103  SlogP: 1.99254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406097  Sterimol/B1: 2.56953  Sterimol/B2: 4.51289  Sterimol/B3: 5.25572
  Sterimol/B4: 6.29997  Sterimol/L: 21.8506 
 
 Surface and Volume Properties
  Accessible surface: 715.97  Positive charged surface: 501.526  Negative charged surface: 214.444  Volume: 393.5
  Hydrophobic surface: 587.787  Hydrophilic surface: 128.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.