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PHARMEK-ZINC01873390

 MMsINC code: MMs02623618
Type: Ionized
Formula: C17H26N3O2+
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C([NH3+])CC(C)C)C2)=CC=C1
InChI:   InChI=1/C17H25N3O2/c1-11(2)6-14(18)17(22)19-8-12-7-13(10-19)15-4-3-5-16(21)20(15)9-12/h3-5,11-14H,6-10,18H2,1-2H3/p+1/t12-,13+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -2.50838  SlogP: 0.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252919  Sterimol/B1: 3.07713  Sterimol/B2: 4.47707  Sterimol/B3: 5.45341
  Sterimol/B4: 5.93873  Sterimol/L: 13.2355 
 
 Surface and Volume Properties
  Accessible surface: 519.018  Positive charged surface: 381.403  Negative charged surface: 137.616  Volume: 311.125
  Hydrophobic surface: 376.158  Hydrophilic surface: 142.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02623617
PHARMEK-ZINC01873390