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PUBCHEM-ZINC06093193

 MMsINC code: MMs03539410
Type: Neutral
Formula: C14H16N2O2
SMILES:   Oc1ccc(cc1)C(N)C(N)c1ccc(O)cc1
InChI:   InChI=1/C14H16N2O2/c15-13(9-1-5-11(17)6-2-9)14(16)10-3-7-12(18)8-4-10/h1-8,13-14,17-18H,15-16H2/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -1.78516  SlogP: 1.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518737  Sterimol/B1: 2.47346  Sterimol/B2: 2.87204  Sterimol/B3: 3.95812
  Sterimol/B4: 4.76164  Sterimol/L: 15.4675 
 
 Surface and Volume Properties
  Accessible surface: 461.014  Positive charged surface: 277.399  Negative charged surface: 183.615  Volume: 239.5
  Hydrophobic surface: 278.246  Hydrophilic surface: 182.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03539411
PUBCHEM-ZINC06093193