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IBS-ZINC05348560

 MMsINC code: MMs01943104
Type: Neutral
Formula: C19H24N2O4
SMILES:   OC(=O)C1C2N(C3CC(CC2(C3)C)(C)C)c2c(C1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C19H24N2O4/c1-18(2)8-13-9-19(3,10-18)16-14(17(22)23)7-11-6-12(21(24)25)4-5-15(11)20(13)16/h4-6,13-14,16H,7-10H2,1-3H3,(H,22,23)/t13-,14+,16-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=148.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -4.45201  SlogP: 3.62527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176018  Sterimol/B1: 2.71292  Sterimol/B2: 3.78932  Sterimol/B3: 4.13839
  Sterimol/B4: 7.53759  Sterimol/L: 14.6429 
 
 Surface and Volume Properties
  Accessible surface: 531.02  Positive charged surface: 305.91  Negative charged surface: 225.11  Volume: 321
  Hydrophobic surface: 324.12  Hydrophilic surface: 206.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01943105
IBS-ZINC05348560