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PUBCHEM-ZINC04677040

 MMsINC code: MMs03153286
Type: Neutral
Formula: C13H14N2O2
SMILES:   Oc1cc(ccc1O)CNCc1cccnc1
InChI:   InChI=1/C13H14N2O2/c16-12-4-3-10(6-13(12)17)7-15-9-11-2-1-5-14-8-11/h1-6,8,15-17H,7,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -0.91124  SlogP: 2.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959628  Sterimol/B1: 2.80069  Sterimol/B2: 2.84164  Sterimol/B3: 4.39138
  Sterimol/B4: 5.0945  Sterimol/L: 14.8646 
 
 Surface and Volume Properties
  Accessible surface: 469.604  Positive charged surface: 329.447  Negative charged surface: 140.157  Volume: 227.125
  Hydrophobic surface: 330.773  Hydrophilic surface: 138.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03153287
PUBCHEM-ZINC04677040