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ENAMINE-ZINC03164171

 MMsINC code: MMs01291983
Type: Neutral
Formula: C16H18N4O2
SMILES:   OC(=O)c1ccccc1Nc1nc(ncc1)N1CCCCC1
InChI:   InChI=1/C16H18N4O2/c21-15(22)12-6-2-3-7-13(12)18-14-8-9-17-16(19-14)20-10-4-1-5-11-20/h2-3,6-9H,1,4-5,10-11H2,(H,21,22)(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -3.47202  SlogP: 2.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830641  Sterimol/B1: 3.27297  Sterimol/B2: 3.51571  Sterimol/B3: 4.14152
  Sterimol/B4: 5.17467  Sterimol/L: 16.2477 
 
 Surface and Volume Properties
  Accessible surface: 534.776  Positive charged surface: 398.398  Negative charged surface: 136.377  Volume: 280.875
  Hydrophobic surface: 405.665  Hydrophilic surface: 129.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01291984
ENAMINE-ZINC03164171