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PUBCHEM-ZINC04772312

MMsINC code: MMs03168754

Type: Ionized
Formula: C17H26N3O+
SMILES:   Oc1c2c(nc(C)c1C[NH+](CC)CC)cc(N(C)C)cc2
InChI:   InChI=1/C17H25N3O/c1-6-20(7-2)11-15-12(3)18-16-10-13(19(4)5)8-9-14(16)17(15)21/h8-10H,6-7,11H2,1-5H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -2.35375  SlogP: 2.00592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731247  Sterimol/B1: 2.07635  Sterimol/B2: 2.44792  Sterimol/B3: 5.43873
  Sterimol/B4: 6.66741  Sterimol/L: 16.6147 
 
 Surface and Volume Properties
  Accessible surface: 557.697  Positive charged surface: 432.39  Negative charged surface: 120.311  Volume: 313.75
  Hydrophobic surface: 458.018  Hydrophilic surface: 99.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03168753
PUBCHEM-ZINC04772312