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CHEMDIV-ZINC06847066

 MMsINC code: MMs01047203
Type: Neutral
Formula: C16H19N3O3
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NCc1ccccc1
InChI:   InChI=1/C16H19N3O3/c20-14(17-9-12-5-2-1-3-6-12)10-18-11-15(21)19-8-4-7-13(19)16(18)22/h1-3,5-6,13H,4,7-11H2,(H,17,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.36539  SlogP: 0.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619133  Sterimol/B1: 3.54495  Sterimol/B2: 3.61356  Sterimol/B3: 3.78694
  Sterimol/B4: 4.64188  Sterimol/L: 17.2344 
 
 Surface and Volume Properties
  Accessible surface: 557.385  Positive charged surface: 377.711  Negative charged surface: 179.674  Volume: 287.125
  Hydrophobic surface: 434.826  Hydrophilic surface: 122.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.