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KEYORGANICS-ZINC01736635

 MMsINC code: MMs02109840
Type: Neutral
Formula: C14H16N2O
SMILES:   O=C(NCCN)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C14H16N2O/c15-8-9-16-14(17)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -3.16172  SlogP: 1.45717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642406  Sterimol/B1: 2.6339  Sterimol/B2: 2.79805  Sterimol/B3: 3.57283
  Sterimol/B4: 7.19961  Sterimol/L: 14.592 
 
 Surface and Volume Properties
  Accessible surface: 478.311  Positive charged surface: 314.857  Negative charged surface: 154.612  Volume: 235
  Hydrophobic surface: 370.953  Hydrophilic surface: 107.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02109841
KEYORGANICS-ZINC01736635