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PUBCHEM-ZINC02001725

 MMsINC code: MMs02843804
Type: Neutral
Formula: C16H23N3O2
SMILES:   O=C(NCCN(CC)CC)c1ccc(NC(=O)C=C)cc1
InChI:   InChI=1/C16H23N3O2/c1-4-15(20)18-14-9-7-13(8-10-14)16(21)17-11-12-19(5-2)6-3/h4,7-10H,1,5-6,11-12H2,2-3H3,(H,17,21)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -2.78164  SlogP: 1.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022961  Sterimol/B1: 2.31784  Sterimol/B2: 2.44361  Sterimol/B3: 4.23855
  Sterimol/B4: 6.21032  Sterimol/L: 19.9106 
 
 Surface and Volume Properties
  Accessible surface: 589.349  Positive charged surface: 380.938  Negative charged surface: 208.411  Volume: 300.375
  Hydrophobic surface: 413.453  Hydrophilic surface: 175.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02843805
PUBCHEM-ZINC02001725