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NCID-ZINC05664233

MMsINC code: MMs02484981

Type: Ionized
Formula: C19H25N2O3+
SMILES:   OC1CC2CC(c3[nH]c4c(c3CC[NH+](C1)C2)cccc4)C(OC)=O
InChI:   InChI=1/C19H24N2O3/c1-24-19(23)16-9-12-8-13(22)11-21(10-12)7-6-15-14-4-2-3-5-17(14)20-18(15)16/h2-5,12-13,16,20,22H,6-11H2,1H3/p+1/t12-,13+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -2.629  SlogP: 0.63637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415752  Sterimol/B1: 2.14702  Sterimol/B2: 4.04908  Sterimol/B3: 4.84589
  Sterimol/B4: 9.94738  Sterimol/L: 12.2776 
 
 Surface and Volume Properties
  Accessible surface: 544.537  Positive charged surface: 417.964  Negative charged surface: 124.252  Volume: 326.5
  Hydrophobic surface: 439.933  Hydrophilic surface: 104.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs02484980
NCID-ZINC05664233