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PUBCHEM-ZINC06161150

 MMsINC code: MMs03572413
Type: Neutral
Formula: C19H32N4O3
SMILES:   OCC(NC(=O)c1[nH]cnc1)C(=O)NC1CCCCCCCCCCC1
InChI:   InChI=1/C19H32N4O3/c24-13-17(23-18(25)16-12-20-14-21-16)19(26)22-15-10-8-6-4-2-1-3-5-7-9-11-15/h12,14-15,17,24H,1-11,13H2,(H,20,21)(H,22,26)(H,23,25)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -4.82064  SlogP: 2.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200522  Sterimol/B1: 3.36592  Sterimol/B2: 4.2397  Sterimol/B3: 5.83858
  Sterimol/B4: 6.20841  Sterimol/L: 15.7897 
 
 Surface and Volume Properties
  Accessible surface: 607.124  Positive charged surface: 456.71  Negative charged surface: 150.415  Volume: 365.625
  Hydrophobic surface: 461.691  Hydrophilic surface: 145.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.