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PUBCHEM-ZINC03623952

 MMsINC code: MMs03025232
Type: Neutral
Formula: C17H21N3O
SMILES:   O=C(NCCN(CC=C)CC)c1nc2c(cc1)cccc2
InChI:   InChI=1/C17H21N3O/c1-3-12-20(4-2)13-11-18-17(21)16-10-9-14-7-5-6-8-15(14)19-16/h3,5-10H,1,4,11-13H2,2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -2.9938  SlogP: 2.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429132  Sterimol/B1: 2.36184  Sterimol/B2: 4.54661  Sterimol/B3: 4.95938
  Sterimol/B4: 5.59816  Sterimol/L: 18.5571 
 
 Surface and Volume Properties
  Accessible surface: 567.362  Positive charged surface: 362.173  Negative charged surface: 200.284  Volume: 293
  Hydrophobic surface: 425.51  Hydrophilic surface: 141.852
 
 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


MMs03025233
PUBCHEM-ZINC03623952