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NIH-ZINC04056847

 MMsINC code: MMs02529546
Type: Neutral
Formula: C16H19N3O3
SMILES:   o1cccc1C(=O)NCC(N1CCOCC1)c1cccnc1
InChI:   InChI=1/C16H19N3O3/c20-16(15-4-2-8-22-15)18-12-14(13-3-1-5-17-11-13)19-6-9-21-10-7-19/h1-5,8,11,14H,6-7,9-10,12H2,(H,18,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -1.98171  SlogP: 1.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13009  Sterimol/B1: 2.31662  Sterimol/B2: 3.3352  Sterimol/B3: 5.01693
  Sterimol/B4: 7.27386  Sterimol/L: 15.8773 
 
 Surface and Volume Properties
  Accessible surface: 539.494  Positive charged surface: 376.418  Negative charged surface: 163.076  Volume: 287.625
  Hydrophobic surface: 458.25  Hydrophilic surface: 81.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02529547
NIH-ZINC04056847