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CHEMBLOCK-ZINC04718017

 MMsINC code: MMs00572884
Type: Neutral
Formula: C15H20N2O2
SMILES:   O1CCN(CC1)CC(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C15H20N2O2/c1-12-10-13-4-2-3-5-14(13)17(12)15(18)11-16-6-8-19-9-7-16/h2-5,12H,6-11H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.18143  SlogP: 1.29637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572036  Sterimol/B1: 2.30141  Sterimol/B2: 2.77145  Sterimol/B3: 3.52796
  Sterimol/B4: 8.17209  Sterimol/L: 13.5935 
 
 Surface and Volume Properties
  Accessible surface: 487.19  Positive charged surface: 363.052  Negative charged surface: 124.138  Volume: 259.375
  Hydrophobic surface: 430.562  Hydrophilic surface: 56.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00572885
CHEMBLOCK-ZINC04718017