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ENAMINE-ZINC04828102

 MMsINC code: MMs01553980
Type: Neutral
Formula: C19H23N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C19H23N3O4/c1-13-4-2-3-5-16(13)22-18(24)12-26-19(25)14-6-8-15(9-7-14)21-17(23)10-11-20/h6-9,13,16H,2-5,10,12H2,1H3,(H,21,23)(H,22,24)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -4.07347  SlogP: 2.39048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443731  Sterimol/B1: 2.35557  Sterimol/B2: 2.47173  Sterimol/B3: 5.39488
  Sterimol/B4: 5.55395  Sterimol/L: 21.1816 
 
 Surface and Volume Properties
  Accessible surface: 650.929  Positive charged surface: 423.744  Negative charged surface: 227.185  Volume: 344.375
  Hydrophobic surface: 437.395  Hydrophilic surface: 213.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.