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NIH-ZINC00456364

 MMsINC code: MMs02521690
Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C(N)c1ccc(NC(=O)C(CCC)C)cc1
InChI:   InChI=1/C13H18N2O2/c1-3-4-9(2)13(17)15-11-7-5-10(6-8-11)12(14)16/h5-9H,3-4H2,1-2H3,(H2,14,16)(H,15,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -3.28043  SlogP: 2.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430084  Sterimol/B1: 2.25059  Sterimol/B2: 2.46728  Sterimol/B3: 4.10308
  Sterimol/B4: 5.44731  Sterimol/L: 16.2174 
 
 Surface and Volume Properties
  Accessible surface: 481.672  Positive charged surface: 313.362  Negative charged surface: 168.31  Volume: 237.875
  Hydrophobic surface: 301.592  Hydrophilic surface: 180.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.