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AURORAFEINCHEMIE-ZINC00049148

 MMsINC code: MMs00445606
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C1NC2(NC3=C1CCC3)CCCCC2
InChI:   InChI=1/C12H18N2O/c15-11-9-5-4-6-10(9)13-12(14-11)7-2-1-3-8-12/h13H,1-8H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.9014  SlogP: 1.8042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15532  Sterimol/B1: 3.31842  Sterimol/B2: 3.70152  Sterimol/B3: 4.1562
  Sterimol/B4: 4.43764  Sterimol/L: 12.1731 
 
 Surface and Volume Properties
  Accessible surface: 405.223  Positive charged surface: 301.542  Negative charged surface: 103.681  Volume: 209.625
  Hydrophobic surface: 335.515  Hydrophilic surface: 69.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.