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ENAMINE-ZINC06552964

 MMsINC code: MMs01672761
Type: Neutral
Formula: C19H27N3O5
SMILES:   O(C(=O)c1cc([N+](=O)[O-])c(N2CC(CCC2)C)cc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C19H27N3O5/c1-13-6-5-9-21(11-13)15-8-7-14(10-16(15)22(25)26)18(24)27-12-17(23)20-19(2,3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,20,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=144.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.441 g/mol  logS: -4.59437  SlogP: 2.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463157  Sterimol/B1: 2.40031  Sterimol/B2: 2.48464  Sterimol/B3: 5.9472
  Sterimol/B4: 8.04528  Sterimol/L: 19.3195 
 
 Surface and Volume Properties
  Accessible surface: 661.431  Positive charged surface: 437.034  Negative charged surface: 224.397  Volume: 358.125
  Hydrophobic surface: 445.259  Hydrophilic surface: 216.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.