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MAYBRIDGE-ZINC04301700

 MMsINC code: MMs02164396
Type: Neutral
Formula: C12H14N2O
SMILES:   OCCCc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C12H14N2O/c15-8-4-7-11-9-12(14-13-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -2.40328  SlogP: 2.00157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343679  Sterimol/B1: 2.89356  Sterimol/B2: 3.27775  Sterimol/B3: 3.40061
  Sterimol/B4: 4.86753  Sterimol/L: 15.0694 
 
 Surface and Volume Properties
  Accessible surface: 442.623  Positive charged surface: 289.785  Negative charged surface: 152.838  Volume: 207.75
  Hydrophobic surface: 325.82  Hydrophilic surface: 116.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.