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IFLAB-ZINC04163140

 MMsINC code: MMs02023327
Type: Neutral
Formula: C17H20N2O2
SMILES:   O=C(C(=O)NC1CCCCC1C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H20N2O2/c1-11-6-2-4-8-14(11)19-17(21)16(20)13-10-18-15-9-5-3-7-12(13)15/h3,5,7,9-11,14,18H,2,4,6,8H2,1H3,(H,19,21)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -3.82517  SlogP: 3.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937734  Sterimol/B1: 2.20752  Sterimol/B2: 3.65168  Sterimol/B3: 4.82914
  Sterimol/B4: 6.63976  Sterimol/L: 15.7157 
 
 Surface and Volume Properties
  Accessible surface: 526.956  Positive charged surface: 327.832  Negative charged surface: 192.591  Volume: 283.125
  Hydrophobic surface: 408.798  Hydrophilic surface: 118.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.