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CHEMBLOCK-ZINC04618952

 MMsINC code: MMs00562496
Type: Neutral
Formula: C9H14N2O2
SMILES:   o1ccc(C)c1C(=O)NCCCN
InChI:   InChI=1/C9H14N2O2/c1-7-3-6-13-8(7)9(12)11-5-2-4-10/h3,6H,2,4-5,10H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -1.33618  SlogP: 0.66662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209481  Sterimol/B1: 2.04636  Sterimol/B2: 2.29984  Sterimol/B3: 2.51802
  Sterimol/B4: 6.16809  Sterimol/L: 14.2069 
 
 Surface and Volume Properties
  Accessible surface: 414.776  Positive charged surface: 288.667  Negative charged surface: 126.109  Volume: 184
  Hydrophobic surface: 296.657  Hydrophilic surface: 118.119
 
 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


MMs00562497
CHEMBLOCK-ZINC04618952