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AURORAFEINCHEMIE-ZINC04063662

 MMsINC code: MMs00465137
Type: Neutral
Formula: C19H28N2O4
SMILES:   O(CC)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)CC(=O)N
InChI:   InChI=1/C19H28N2O4/c1-2-25-16-11-13(6-7-15(16)22)18-14-5-3-4-8-19(14,24)9-10-21(18)12-17(20)23/h6-7,11,14,18,22,24H,2-5,8-10,12H2,1H3,(H2,20,23)/t14-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -3.0443  SlogP: 2.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203254  Sterimol/B1: 2.24534  Sterimol/B2: 4.28433  Sterimol/B3: 5.59584
  Sterimol/B4: 7.88651  Sterimol/L: 13.5303 
 
 Surface and Volume Properties
  Accessible surface: 577.253  Positive charged surface: 430.202  Negative charged surface: 147.051  Volume: 337.625
  Hydrophobic surface: 366.897  Hydrophilic surface: 210.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00465138
AURORAFEINCHEMIE-ZINC04063662