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PUBCHEM-ZINC02773290

 MMsINC code: MMs02921817
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(NCCCn1ccnc1)CCCc1ccccc1
InChI:   InChI=1/C16H21N3O/c20-16(9-4-8-15-6-2-1-3-7-15)18-10-5-12-19-13-11-17-14-19/h1-3,6-7,11,13-14H,4-5,8-10,12H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.48396  SlogP: 2.67867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328748  Sterimol/B1: 2.4233  Sterimol/B2: 3.66172  Sterimol/B3: 3.71494
  Sterimol/B4: 4.19909  Sterimol/L: 20.0574 
 
 Surface and Volume Properties
  Accessible surface: 575.85  Positive charged surface: 412.706  Negative charged surface: 163.144  Volume: 288
  Hydrophobic surface: 490.708  Hydrophilic surface: 85.142
 
 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: no related molecules available.