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PUBCHEM-ZINC01529888

 MMsINC code: MMs02813126
Type: Neutral
Formula: C16H21N3O3
SMILES:   OC(=O)C(N)CCCCNC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.17489  SlogP: 1.40877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337647  Sterimol/B1: 2.47327  Sterimol/B2: 2.85105  Sterimol/B3: 3.63081
  Sterimol/B4: 6.83222  Sterimol/L: 19.0497 
 
 Surface and Volume Properties
  Accessible surface: 593.837  Positive charged surface: 395.383  Negative charged surface: 194.844  Volume: 296.375
  Hydrophobic surface: 359.795  Hydrophilic surface: 234.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.