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PUBCHEM-ZINC04669994

 MMsINC code: MMs03150844
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C22H28N4O2/c1-16-6-2-4-8-18(16)24-21(27)14-20(25-13-11-23-15-25)22(28)26-12-10-17-7-3-5-9-19(17)26/h3,5,7,9,11,13,15-16,18,20H,2,4,6,8,10,12,14H2,1H3,(H,24,27)/t16-,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.68482  SlogP: 3.19397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100255  Sterimol/B1: 2.28536  Sterimol/B2: 3.38914  Sterimol/B3: 6.60199
  Sterimol/B4: 6.779  Sterimol/L: 18.92 
 
 Surface and Volume Properties
  Accessible surface: 662.284  Positive charged surface: 480.111  Negative charged surface: 182.173  Volume: 380.75
  Hydrophobic surface: 578.146  Hydrophilic surface: 84.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.