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PUBCHEM-ZINC02019896

 MMsINC code: MMs02855469
Type: Ionized
Formula: C20H27N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21,23H,12-13H2,1-3H3,(H,22,24)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.446 g/mol  logS: -3.65006  SlogP: 1.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194963  Sterimol/B1: 3.07619  Sterimol/B2: 3.79344  Sterimol/B3: 4.0609
  Sterimol/B4: 4.25953  Sterimol/L: 24.5661 
 
 Surface and Volume Properties
  Accessible surface: 694.004  Positive charged surface: 487.212  Negative charged surface: 206.792  Volume: 365.625
  Hydrophobic surface: 550.763  Hydrophilic surface: 143.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs02855468
PUBCHEM-ZINC02019896