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PUBCHEM-ZINC05966098

 MMsINC code: MMs03465967
Type: Ionized
Formula: C16H19N2+
SMILES:   [NH2+]1C2C(C3C1C=CC=C3)C=1CC=CN(C=1C=C2)C
InChI:   InChI=1/C16H18N2/c1-18-10-4-6-12-15(18)9-8-14-16(12)11-5-2-3-7-13(11)17-14/h2-5,7-11,13-14,16-17H,6H2,1H3/p+1/t11-,13+,14+,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -1.59221  SlogP: 1.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111381  Sterimol/B1: 3.09106  Sterimol/B2: 3.90054  Sterimol/B3: 4.11549
  Sterimol/B4: 5.67039  Sterimol/L: 13.2875 
 
 Surface and Volume Properties
  Accessible surface: 453.74  Positive charged surface: 339.425  Negative charged surface: 114.315  Volume: 252.875
  Hydrophobic surface: 368.069  Hydrophilic surface: 85.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03465966
PUBCHEM-ZINC05966098