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PUBCHEM-ZINC04098400

 MMsINC code: MMs03091005
Type: Ionized
Formula: C17H27N2O+
SMILES:   O=C1NC2=C(C34[NH+](CCCC3C(CC(C4)C)C2)C)CC1
InChI:   InChI=1/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.416 g/mol  logS: -2.44887  SlogP: 1.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.675176  Sterimol/B1: 2.77381  Sterimol/B2: 2.81679  Sterimol/B3: 6.18638
  Sterimol/B4: 8.03903  Sterimol/L: 11.0143 
 
 Surface and Volume Properties
  Accessible surface: 479.604  Positive charged surface: 388.536  Negative charged surface: 91.0685  Volume: 291.125
  Hydrophobic surface: 359.376  Hydrophilic surface: 120.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03091004
PUBCHEM-ZINC04098400