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PUBCHEM-ZINC00207271

 MMsINC code: MMs02639484
Type: Neutral
Formula: C10H14N2O2
SMILES:   o1cccc1C(=O)N1CCN(CC1)C
InChI:   InChI=1/C10H14N2O2/c1-11-4-6-12(7-5-11)10(13)9-3-2-8-14-9/h2-3,8H,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -1.22332  SlogP: 0.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068548  Sterimol/B1: 2.55616  Sterimol/B2: 2.95274  Sterimol/B3: 3.79317
  Sterimol/B4: 5.19523  Sterimol/L: 12.9501 
 
 Surface and Volume Properties
  Accessible surface: 397.686  Positive charged surface: 293.453  Negative charged surface: 104.234  Volume: 192.375
  Hydrophobic surface: 357.133  Hydrophilic surface: 40.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02639485
PUBCHEM-ZINC00207271