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OAKWOOD-ZINC04244861

 MMsINC code: MMs02549566
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C)c1cc(ccc1O)CNCc1cccnc1
InChI:   InChI=1/C14H16N2O2/c1-18-14-7-11(4-5-13(14)17)8-16-10-12-3-2-6-15-9-12/h2-7,9,16-17H,8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -1.32357  SlogP: 2.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945263  Sterimol/B1: 2.25365  Sterimol/B2: 3.30252  Sterimol/B3: 3.82821
  Sterimol/B4: 7.17097  Sterimol/L: 14.6226 
 
 Surface and Volume Properties
  Accessible surface: 500.804  Positive charged surface: 369.949  Negative charged surface: 130.856  Volume: 245.875
  Hydrophobic surface: 403.082  Hydrophilic surface: 97.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02549567
OAKWOOD-ZINC04244861