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ENAMINE-ZINC03398493

 MMsINC code: MMs01418537
Type: Neutral
Formula: C16H24N4O
SMILES:   O=C(NC1CCCC1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H24N4O/c21-16(18-14-5-1-2-6-14)13-19-9-11-20(12-10-19)15-7-3-4-8-17-15/h3-4,7-8,14H,1-2,5-6,9-13H2,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.395 g/mol  logS: -1.54063  SlogP: 1.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510506  Sterimol/B1: 2.40904  Sterimol/B2: 3.42542  Sterimol/B3: 3.60755
  Sterimol/B4: 5.79465  Sterimol/L: 18.2756 
 
 Surface and Volume Properties
  Accessible surface: 563.063  Positive charged surface: 449.212  Negative charged surface: 113.85  Volume: 294.5
  Hydrophobic surface: 506.025  Hydrophilic surface: 57.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01418538
ENAMINE-ZINC03398493