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PUBCHEM-ZINC05875591

 MMsINC code: MMs03425656
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C(N\N=C\1/CCCC/1CC)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C17H23N3O2/c1-3-12-6-5-7-15(12)19-20-17(22)13-8-10-14(11-9-13)18-16(21)4-2/h8-12H,3-7H2,1-2H3,(H,18,21)(H,20,22)/b19-15+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.51348  SlogP: 3.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210337  Sterimol/B1: 2.21748  Sterimol/B2: 2.75633  Sterimol/B3: 3.5111
  Sterimol/B4: 7.20244  Sterimol/L: 18.9915 
 
 Surface and Volume Properties
  Accessible surface: 593.681  Positive charged surface: 405.483  Negative charged surface: 188.198  Volume: 305.75
  Hydrophobic surface: 455.009  Hydrophilic surface: 138.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.