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CHEMBRIDGE-ZINC04845052

MMsINC code: MMs00801352

Type: Ionized
Formula: C18H30NO3+
SMILES:   O(CCCC[NH2+]CCCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C18H29NO3/c1-4-8-16-15-17(21-3)9-10-18(16)22-14-6-5-11-19-12-7-13-20-2/h4,9-10,15,19H,1,5-8,11-14H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -3.1343  SlogP: 2.18257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156706  Sterimol/B1: 2.98328  Sterimol/B2: 3.05325  Sterimol/B3: 4.68598
  Sterimol/B4: 6.43024  Sterimol/L: 22.541 
 
 Surface and Volume Properties
  Accessible surface: 675.547  Positive charged surface: 558.803  Negative charged surface: 116.744  Volume: 343
  Hydrophobic surface: 575.994  Hydrophilic surface: 99.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs00801351
CHEMBRIDGE-ZINC04845052