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CHEMDIV-ZINC00113913

 MMsINC code: MMs00833490
Type: Neutral
Formula: C19H23N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)CC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C19H23N3O3/c1-14-10-15(2)12-16(11-14)20-18(23)13-21-5-7-22(8-6-21)19(24)17-4-3-9-25-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -4.16759  SlogP: 2.29294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559058  Sterimol/B1: 2.36642  Sterimol/B2: 3.48074  Sterimol/B3: 4.59618
  Sterimol/B4: 6.51489  Sterimol/L: 19.7736 
 
 Surface and Volume Properties
  Accessible surface: 626.264  Positive charged surface: 420.36  Negative charged surface: 205.904  Volume: 335.5
  Hydrophobic surface: 552.927  Hydrophilic surface: 73.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00833491
CHEMDIV-ZINC00113913