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CHEMBRIDGE-ZINC02503467

 MMsINC code: MMs00712046
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C(NCCN(CC)CC)c1[nH]c2c(c1)cc(NC(=O)C)cc2
InChI:   InChI=1/C17H24N4O2/c1-4-21(5-2)9-8-18-17(23)16-11-13-10-14(19-12(3)22)6-7-15(13)20-16/h6-7,10-11,20H,4-5,8-9H2,1-3H3,(H,18,23)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.73559  SlogP: 2.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023351  Sterimol/B1: 2.36542  Sterimol/B2: 2.36559  Sterimol/B3: 4.64041
  Sterimol/B4: 6.06003  Sterimol/L: 20.4121 
 
 Surface and Volume Properties
  Accessible surface: 619.599  Positive charged surface: 409.085  Negative charged surface: 205.316  Volume: 317.625
  Hydrophobic surface: 451.752  Hydrophilic surface: 167.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00712047
CHEMBRIDGE-ZINC02503467