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CHEMBLOCK-ZINC01422952

 MMsINC code: MMs00519417
Type: Neutral
Formula: C15H19N3O
SMILES:   O1CCN(CC1)c1n[nH]c(-c2ccccc2)c1CC
InChI:   InChI=1/C15H19N3O/c1-2-13-14(12-6-4-3-5-7-12)16-17-15(13)18-8-10-19-11-9-18/h3-7H,2,8-11H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -3.42194  SlogP: 2.47567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123227  Sterimol/B1: 2.0332  Sterimol/B2: 2.54892  Sterimol/B3: 5.23154
  Sterimol/B4: 6.01429  Sterimol/L: 14.7857 
 
 Surface and Volume Properties
  Accessible surface: 491.912  Positive charged surface: 361.87  Negative charged surface: 130.042  Volume: 261
  Hydrophobic surface: 394.592  Hydrophilic surface: 97.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.