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IFLAB-ZINC05153092

 MMsINC code: MMs02074590
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8199 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: 0.117608  Sterimol/B1: 3.66093  Sterimol/B2: 4.37807  Sterimol/B3: 6.34314
  Sterimol/B4: 6.82044  Sterimol/L: 15.5205 
 
 Surface and Volume Properties
  Accessible surface: 624.27  Positive charged surface: 401.199  Negative charged surface: 223.071  Volume: 332.75
  Hydrophobic surface: 501.387  Hydrophilic surface: 122.883
 
 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


MMs02074591
IFLAB-ZINC05153092