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PUBCHEM-ZINC05978568

 MMsINC code: MMs03473926
Type: Neutral
Formula: C21H26N4O4
SMILES:   o1cc(nc1C(N)CCCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H26N4O4/c1-3-4-8-15(22)20-25-18(12-29-20)19(26)24-17(21(27)28-2)10-13-11-23-16-9-6-5-7-14(13)16/h5-7,9,11-12,15,17,23H,3-4,8,10,22H2,1-2H3,(H,24,26)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -4.08206  SlogP: 2.95547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679478  Sterimol/B1: 2.77635  Sterimol/B2: 5.29049  Sterimol/B3: 5.83957
  Sterimol/B4: 5.84051  Sterimol/L: 18.5215 
 
 Surface and Volume Properties
  Accessible surface: 676.079  Positive charged surface: 450.996  Negative charged surface: 222.672  Volume: 383.125
  Hydrophobic surface: 476.947  Hydrophilic surface: 199.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.