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NCID-ZINC01703734

 MMsINC code: MMs02332738
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CCCCO
InChI:   InChI=1/C16H20N2O3/c19-8-4-3-7-13-15-11(9-14(17-13)16(20)21)10-5-1-2-6-12(10)18-15/h1-2,5-6,13-14,17-19H,3-4,7-9H2,(H,20,21)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.15068  SlogP: 2.06597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377679  Sterimol/B1: 2.54505  Sterimol/B2: 3.5347  Sterimol/B3: 4.03246
  Sterimol/B4: 8.19856  Sterimol/L: 16.3805 
 
 Surface and Volume Properties
  Accessible surface: 541.687  Positive charged surface: 361.835  Negative charged surface: 174.008  Volume: 278.25
  Hydrophobic surface: 366.536  Hydrophilic surface: 175.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.