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PUBCHEM-ZINC05626531

 MMsINC code: MMs03328841
Type: Neutral
Formula: C21H27N3O2
SMILES:   Oc1nc(nc2c1cccc2)C1CCCCC1C(=O)NC1CCCCC1
InChI:   InChI=1/C21H27N3O2/c25-20(22-14-8-2-1-3-9-14)16-11-5-4-10-15(16)19-23-18-13-7-6-12-17(18)21(26)24-19/h6-7,12-16H,1-5,8-11H2,(H,22,25)(H,23,24,26)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.80815  SlogP: 4.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159807  Sterimol/B1: 2.41258  Sterimol/B2: 4.18001  Sterimol/B3: 4.7536
  Sterimol/B4: 10.7502  Sterimol/L: 13.9858 
 
 Surface and Volume Properties
  Accessible surface: 630.618  Positive charged surface: 454.999  Negative charged surface: 170.083  Volume: 352.625
  Hydrophobic surface: 538.225  Hydrophilic surface: 92.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.