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PUBCHEM-ZINC02880467

 MMsINC code: MMs02952159
Type: Neutral
Formula: C15H20N2O
SMILES:   O(CCCCn1ccnc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H20N2O/c1-13-5-6-15(11-14(13)2)18-10-4-3-8-17-9-7-16-12-17/h5-7,9,11-12H,3-4,8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -3.07921  SlogP: 3.62554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295635  Sterimol/B1: 2.64298  Sterimol/B2: 3.54327  Sterimol/B3: 3.66854
  Sterimol/B4: 5.27839  Sterimol/L: 17.2262 
 
 Surface and Volume Properties
  Accessible surface: 532.675  Positive charged surface: 380.8  Negative charged surface: 151.875  Volume: 261.25
  Hydrophobic surface: 488.229  Hydrophilic surface: 44.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.