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PUBCHEM-ZINC05081397

 MMsINC code: MMs03198018
Type: Ionized
Formula: C18H29N2+
SMILES:   [NH+]1(CC(CC(C1)C)C)C\C=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H28N2/c1-15-12-16(2)14-20(13-15)11-5-6-17-7-9-18(10-8-17)19(3)4/h5-10,15-16H,11-14H2,1-4H3/p+1/b6-5-/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.444 g/mol  logS: -2.82286  SlogP: 2.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15164  Sterimol/B1: 2.14161  Sterimol/B2: 3.43787  Sterimol/B3: 5.56282
  Sterimol/B4: 7.23651  Sterimol/L: 15.4302 
 
 Surface and Volume Properties
  Accessible surface: 576.878  Positive charged surface: 473.142  Negative charged surface: 103.736  Volume: 316.25
  Hydrophobic surface: 512.997  Hydrophilic surface: 63.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03198017
PUBCHEM-ZINC05081397