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IBS-ZINC02279107

 MMsINC code: MMs01822497
Type: Neutral
Formula: C15H22N2O2
SMILES:   O=C1N(CC#CCN2C(CCCC2C)C)C(=O)CC1
InChI:   InChI=1/C15H22N2O2/c1-12-6-5-7-13(2)16(12)10-3-4-11-17-14(18)8-9-15(17)19/h12-13H,5-11H2,1-2H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.19181  SlogP: 1.40171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179716  Sterimol/B1: 2.65865  Sterimol/B2: 2.84403  Sterimol/B3: 5.41598
  Sterimol/B4: 5.90971  Sterimol/L: 13.4939 
 
 Surface and Volume Properties
  Accessible surface: 516.093  Positive charged surface: 347.981  Negative charged surface: 168.112  Volume: 270
  Hydrophobic surface: 360.363  Hydrophilic surface: 155.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01822498
IBS-ZINC02279107