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CHEMDIV-ZINC05066417

 MMsINC code: MMs00986253
Type: Neutral
Formula: C18H23N3O3
SMILES:   O(CC(=O)N1CCN(CC1)CC)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C18H23N3O3/c1-3-20-8-10-21(11-9-20)18(23)13-24-16-12-17(22)19(2)15-7-5-4-6-14(15)16/h4-7,12H,3,8-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -2.63613  SlogP: 1.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233341  Sterimol/B1: 3.03368  Sterimol/B2: 3.425  Sterimol/B3: 3.58123
  Sterimol/B4: 6.70618  Sterimol/L: 17.7499 
 
 Surface and Volume Properties
  Accessible surface: 594.876  Positive charged surface: 435.879  Negative charged surface: 158.997  Volume: 321.375
  Hydrophobic surface: 489.306  Hydrophilic surface: 105.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00986254
CHEMDIV-ZINC05066417