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IFLAB-ZINC05153091

 MMsINC code: MMs02074588
Type: Neutral
Formula: C19H23N3O3
SMILES:   o1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)C(=O)NCC
InChI:   InChI=1/C19H23N3O3/c1-2-20-18(23)19(24)21-12-16(17-8-5-11-25-17)22-10-9-14-6-3-4-7-15(14)13-22/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,20,23)(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.63202  SlogP: 1.99317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894901  Sterimol/B1: 3.73701  Sterimol/B2: 3.87962  Sterimol/B3: 5.91422
  Sterimol/B4: 7.24567  Sterimol/L: 15.9927 
 
 Surface and Volume Properties
  Accessible surface: 622.393  Positive charged surface: 400.032  Negative charged surface: 222.361  Volume: 332.875
  Hydrophobic surface: 500.211  Hydrophilic surface: 122.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02074589
IFLAB-ZINC05153091