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PUBCHEM-ZINC06117281

 MMsINC code: MMs03546274
Type: Neutral
Formula: C16H21N3O3
SMILES:   O1CCNCC1CC(=O)NC(=O)NC1CCc2c1cccc2
InChI:   InChI=1/C16H21N3O3/c20-15(9-12-10-17-7-8-22-12)19-16(21)18-14-6-5-11-3-1-2-4-13(11)14/h1-4,12,14,17H,5-10H2,(H2,18,19,20,21)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.08552  SlogP: 0.97367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444426  Sterimol/B1: 2.48819  Sterimol/B2: 2.72515  Sterimol/B3: 4.21102
  Sterimol/B4: 6.93027  Sterimol/L: 16.493 
 
 Surface and Volume Properties
  Accessible surface: 563.917  Positive charged surface: 413.84  Negative charged surface: 150.077  Volume: 292.125
  Hydrophobic surface: 446.205  Hydrophilic surface: 117.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03546275
PUBCHEM-ZINC06117281