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CHEMBLOCK-ZINC04710771

 MMsINC code: MMs00572381
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(Nc1nccc(c1)C)CC(C(C)(C)C)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C22H30N4O2/c1-15-8-10-23-18(12-15)25-20(27)7-6-17(22(3,4)5)14-21(28)26-19-13-16(2)9-11-24-19/h8-13,17H,6-7,14H2,1-5H3,(H,23,25,27)(H,24,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -4.86574  SlogP: 4.50324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596789  Sterimol/B1: 3.13874  Sterimol/B2: 3.465  Sterimol/B3: 5.39793
  Sterimol/B4: 6.11615  Sterimol/L: 22.4483 
 
 Surface and Volume Properties
  Accessible surface: 703.874  Positive charged surface: 493.882  Negative charged surface: 209.992  Volume: 389.25
  Hydrophobic surface: 554.931  Hydrophilic surface: 148.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.