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CHEMDIV-ZINC00053308

 MMsINC code: MMs00830080
Type: Neutral
Formula: C14H18N2O3
SMILES:   OC(=O)C1CCCCC1C(=O)NCc1cccnc1
InChI:   InChI=1/C14H18N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h3-4,7-8,11-12H,1-2,5-6,9H2,(H,16,17)(H,18,19)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -1.36449  SlogP: 1.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675927  Sterimol/B1: 2.87618  Sterimol/B2: 3.64731  Sterimol/B3: 3.72782
  Sterimol/B4: 6.06212  Sterimol/L: 14.5034 
 
 Surface and Volume Properties
  Accessible surface: 493.178  Positive charged surface: 357.587  Negative charged surface: 135.59  Volume: 252
  Hydrophobic surface: 364.724  Hydrophilic surface: 128.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00830081
CHEMDIV-ZINC00053308