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NCID-ZINC00000455

 MMsINC code: MMs02212606
Type: Neutral
Formula: C19H32NO+
SMILES:   OC(C(C(C)C)c1ccccc1)CC[N+]1(CCCCC1)C
InChI:   InChI=1/C19H32NO/c1-16(2)19(17-10-6-4-7-11-17)18(21)12-15-20(3)13-8-5-9-14-20/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3/q+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.471 g/mol  logS: -3.17301  SlogP: 3.8077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112194  Sterimol/B1: 3.1046  Sterimol/B2: 4.0627  Sterimol/B3: 4.25088
  Sterimol/B4: 6.83119  Sterimol/L: 14.6998 
 
 Surface and Volume Properties
  Accessible surface: 551.508  Positive charged surface: 418.413  Negative charged surface: 133.095  Volume: 324.5
  Hydrophobic surface: 465.803  Hydrophilic surface: 85.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.