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PUBCHEM-ZINC05625091

 MMsINC code: MMs03327679
Type: Neutral
Formula: C17H24N4O
SMILES:   O1CCN(CC1)CCc1nc(NC(C)C)c2c(n1)cccc2
InChI:   InChI=1/C17H24N4O/c1-13(2)18-17-14-5-3-4-6-15(14)19-16(20-17)7-8-21-9-11-22-12-10-21/h3-6,13H,7-12H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -2.95278  SlogP: 2.32477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762536  Sterimol/B1: 2.52669  Sterimol/B2: 2.65328  Sterimol/B3: 4.36166
  Sterimol/B4: 9.86716  Sterimol/L: 14.8215 
 
 Surface and Volume Properties
  Accessible surface: 584.989  Positive charged surface: 438.602  Negative charged surface: 140.756  Volume: 308.375
  Hydrophobic surface: 492.231  Hydrophilic surface: 92.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03327680
PUBCHEM-ZINC05625091