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PUBCHEM-ZINC04684290

 MMsINC code: MMs03156103
Type: Neutral
Formula: C19H25N3O4
SMILES:   O=C1N(C(=O)CC1C)c1cc([N+](=O)[O-])c(NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C19H25N3O4/c1-11-5-4-6-15(13(11)3)20-16-8-7-14(10-17(16)22(25)26)21-18(23)9-12(2)19(21)24/h7-8,10-13,15,20H,4-6,9H2,1-3H3/t11-,12-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -4.75756  SlogP: 3.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778362  Sterimol/B1: 4.15222  Sterimol/B2: 4.17471  Sterimol/B3: 4.52214
  Sterimol/B4: 4.91305  Sterimol/L: 17.2885 
 
 Surface and Volume Properties
  Accessible surface: 594.717  Positive charged surface: 357.003  Negative charged surface: 237.714  Volume: 338.5
  Hydrophobic surface: 400.894  Hydrophilic surface: 193.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.