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IBS-ZINC04042896

 MMsINC code: MMs01877237
Type: Ionized
Formula: C20H25N2O5-
SMILES:   OC1=C(C(=O)C)C(N(CCCCCC(=O)[O-])C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,26H,4-7,12H2,1-3H3,(H,24,25)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -2.77299  SlogP: 1.4428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167168  Sterimol/B1: 2.09266  Sterimol/B2: 3.65213  Sterimol/B3: 6.94233
  Sterimol/B4: 9.1227  Sterimol/L: 16.3182 
 
 Surface and Volume Properties
  Accessible surface: 661.837  Positive charged surface: 441.917  Negative charged surface: 219.92  Volume: 364
  Hydrophobic surface: 445.239  Hydrophilic surface: 216.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01877233
IBS-ZINC04042896