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PUBCHEM-ZINC02001871

 MMsINC code: MMs02843907
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H30N2O3/c1-14(2)20-12-17(22)13-24-18-10-8-15(9-11-18)19(23)21-16-6-4-3-5-7-16/h8-11,14,16-17,20,22H,3-7,12-13H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -3.24696  SlogP: 1.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023665  Sterimol/B1: 2.48877  Sterimol/B2: 2.71824  Sterimol/B3: 4.31146
  Sterimol/B4: 6.44206  Sterimol/L: 21.8637 
 
 Surface and Volume Properties
  Accessible surface: 668.871  Positive charged surface: 503.457  Negative charged surface: 165.414  Volume: 353
  Hydrophobic surface: 535.78  Hydrophilic surface: 133.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02843906
PUBCHEM-ZINC02001871