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PUBCHEM-ZINC02004582

 MMsINC code: MMs02845257
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(C(=O)N(CC)C)c1cc2c(CCC2NCC#C)cc1
InChI:   InChI=1/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.83827  SlogP: 2.44268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751806  Sterimol/B1: 2.85919  Sterimol/B2: 4.08674  Sterimol/B3: 5.59499
  Sterimol/B4: 6.9749  Sterimol/L: 13.6628 
 
 Surface and Volume Properties
  Accessible surface: 550.542  Positive charged surface: 368.292  Negative charged surface: 182.25  Volume: 284.375
  Hydrophobic surface: 463.944  Hydrophilic surface: 86.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02845258
PUBCHEM-ZINC02004582