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IBS-ZINC00533884

 MMsINC code: MMs01748770
Type: Neutral
Formula: C14H18N2O3
SMILES:   OC(=O)C1CCC(CC1)CNC(=O)c1cccnc1
InChI:   InChI=1/C14H18N2O3/c17-13(12-2-1-7-15-9-12)16-8-10-3-5-11(6-4-10)14(18)19/h1-2,7,9-11H,3-6,8H2,(H,16,17)(H,18,19)/t10-,11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -1.05744  SlogP: 1.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369426  Sterimol/B1: 3.03172  Sterimol/B2: 3.26386  Sterimol/B3: 3.54532
  Sterimol/B4: 4.28344  Sterimol/L: 16.1602 
 
 Surface and Volume Properties
  Accessible surface: 498.708  Positive charged surface: 352.199  Negative charged surface: 146.509  Volume: 252.625
  Hydrophobic surface: 352.822  Hydrophilic surface: 145.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01748771
IBS-ZINC00533884