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CHEMBLOCK-ZINC00109836

 MMsINC code: MMs00499185
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(NC1CCN(CC1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C16H21N3O/c1-18-9-7-12(8-10-18)17-16(20)14-11-19(2)15-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.16519  SlogP: 2.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384536  Sterimol/B1: 2.32574  Sterimol/B2: 2.93293  Sterimol/B3: 3.73254
  Sterimol/B4: 7.73939  Sterimol/L: 16.4103 
 
 Surface and Volume Properties
  Accessible surface: 528.201  Positive charged surface: 392.994  Negative charged surface: 129.368  Volume: 279.5
  Hydrophobic surface: 477.276  Hydrophilic surface: 50.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00499186
CHEMBLOCK-ZINC00109836