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BACHEM-ZINC02517186

 MMsINC code: MMs00483364
Type: Neutral
Formula: C16H21N3O3
SMILES:   O1c2c(ccc(NC(=O)C(N)CCCCN)c2)C(=CC1=O)C
InChI:   InChI=1/C16H21N3O3/c1-10-8-15(20)22-14-9-11(5-6-12(10)14)19-16(21)13(18)4-2-3-7-17/h5-6,8-9,13H,2-4,7,17-18H2,1H3,(H,19,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.29152  SlogP: 1.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536927  Sterimol/B1: 2.90855  Sterimol/B2: 3.54603  Sterimol/B3: 4.74097
  Sterimol/B4: 6.34092  Sterimol/L: 18.8267 
 
 Surface and Volume Properties
  Accessible surface: 571.231  Positive charged surface: 383.824  Negative charged surface: 187.407  Volume: 297.125
  Hydrophobic surface: 351.497  Hydrophilic surface: 219.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00483365
BACHEM-ZINC02517186