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PUBCHEM-ZINC04681111

 MMsINC code: MMs03155135
Type: Neutral
Formula: C19H27N3O4
SMILES:   O=C(NC1CCCC(C)C1C)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H27N3O4/c1-13-5-3-6-17(14(13)2)21-19(24)8-4-7-18(23)20-15-9-11-16(12-10-15)22(25)26/h9-14,17H,3-8H2,1-2H3,(H,20,23)(H,21,24)/t13-,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -4.70351  SlogP: 3.6445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281922  Sterimol/B1: 2.73702  Sterimol/B2: 3.19376  Sterimol/B3: 4.29603
  Sterimol/B4: 5.29118  Sterimol/L: 22.0607 
 
 Surface and Volume Properties
  Accessible surface: 657.022  Positive charged surface: 412.725  Negative charged surface: 244.297  Volume: 352.625
  Hydrophobic surface: 460.202  Hydrophilic surface: 196.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.