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IBS-ZINC04041733

 MMsINC code: MMs01877046
Type: Ionized
Formula: C21H24N3O4+
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)c1ncccc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)11-12-24-18(16-9-4-5-10-22-16)17(20(26)21(24)27)19(25)14-7-6-8-15(13-14)28-3/h4-10,13,18,25H,11-12H2,1-3H3/p+1/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -2.68126  SlogP: 0.7519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961346  Sterimol/B1: 3.74165  Sterimol/B2: 4.02014  Sterimol/B3: 4.22239
  Sterimol/B4: 7.05678  Sterimol/L: 16.6861 
 
 Surface and Volume Properties
  Accessible surface: 618.013  Positive charged surface: 467.773  Negative charged surface: 150.24  Volume: 375.25
  Hydrophobic surface: 445.888  Hydrophilic surface: 172.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01877039
IBS-ZINC04041733