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PUBCHEM-ZINC00057201

 MMsINC code: MMs02630798
Type: Neutral
Formula: C15H16N2O2
SMILES:   O(C)c1ccc(cc1)C(O)(C1CC1)c1cncnc1
InChI:   InChI=1/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -2.50575  SlogP: 2.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210864  Sterimol/B1: 2.84069  Sterimol/B2: 4.49008  Sterimol/B3: 5.29727
  Sterimol/B4: 5.51707  Sterimol/L: 12.892 
 
 Surface and Volume Properties
  Accessible surface: 475.161  Positive charged surface: 338.987  Negative charged surface: 136.174  Volume: 255.125
  Hydrophobic surface: 347.02  Hydrophilic surface: 128.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.