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PUBCHEM-ZINC02000486

 MMsINC code: MMs02842796
Type: Ionized
Formula: C21H28N+
SMILES:   [NH+](C(CC(\C=C\C)(c1ccccc1)c1ccccc1)C)(C)C
InChI:   InChI=1/C21H27N/c1-5-16-21(17-18(2)22(3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h5-16,18H,17H2,1-4H3/p+1/b16-5+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.462 g/mol  logS: -4.79294  SlogP: 3.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426172  Sterimol/B1: 2.08401  Sterimol/B2: 4.84078  Sterimol/B3: 4.88729
  Sterimol/B4: 8.66809  Sterimol/L: 13.2118 
 
 Surface and Volume Properties
  Accessible surface: 556.978  Positive charged surface: 403.099  Negative charged surface: 153.878  Volume: 344.25
  Hydrophobic surface: 506.641  Hydrophilic surface: 50.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02842795
PUBCHEM-ZINC02000486