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PUBCHEM-ZINC05413466

 MMsINC code: MMs03261348
Type: Ionized
Formula: C17H21N2O2+
SMILES:   O=C1N(CC#CC[NH+]2CCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H20N2O2/c20-16-14-12-5-6-13(11-12)15(14)17(21)19(16)10-4-3-9-18-7-1-2-8-18/h5-6,12-15H,1-2,7-11H2/p+1/t12-,13+,14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.367 g/mol  logS: -1.89203  SlogP: -0.524392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085852  Sterimol/B1: 2.92308  Sterimol/B2: 3.10375  Sterimol/B3: 4.737
  Sterimol/B4: 5.34961  Sterimol/L: 15.427 
 
 Surface and Volume Properties
  Accessible surface: 541.382  Positive charged surface: 404.913  Negative charged surface: 136.469  Volume: 285.625
  Hydrophobic surface: 393.864  Hydrophilic surface: 147.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03261347
PUBCHEM-ZINC05413466