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PEAKDALE-ZINC01495202

 MMsINC code: MMs02609160
Type: Neutral
Formula: C16H19N3O
SMILES:   OC1CCN(CC1)c1ncc(cn1)-c1ccc(cc1)C
InChI:   InChI=1/C16H19N3O/c1-12-2-4-13(5-3-12)14-10-17-16(18-11-14)19-8-6-15(20)7-9-19/h2-5,10-11,15,20H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -4.06703  SlogP: 2.41312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193513  Sterimol/B1: 2.72583  Sterimol/B2: 3.31417  Sterimol/B3: 3.6026
  Sterimol/B4: 3.70876  Sterimol/L: 17.6791 
 
 Surface and Volume Properties
  Accessible surface: 526.023  Positive charged surface: 375.61  Negative charged surface: 139.51  Volume: 270.25
  Hydrophobic surface: 442.548  Hydrophilic surface: 83.475
 
 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: no related molecules available.