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PUBCHEM-ZINC03360653

 MMsINC code: MMs03012377
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(CC(O)CNCc1cccnc1)c1cc(ccc1)CC
InChI:   InChI=1/C17H22N2O2/c1-2-14-5-3-7-17(9-14)21-13-16(20)12-19-11-15-6-4-8-18-10-15/h3-10,16,19-20H,2,11-13H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.49856  SlogP: 2.43987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368997  Sterimol/B1: 2.12223  Sterimol/B2: 2.99445  Sterimol/B3: 4.1978
  Sterimol/B4: 6.22942  Sterimol/L: 19.529 
 
 Surface and Volume Properties
  Accessible surface: 592.683  Positive charged surface: 421.388  Negative charged surface: 171.294  Volume: 296.625
  Hydrophobic surface: 486.309  Hydrophilic surface: 106.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03012378
PUBCHEM-ZINC03360653