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IBS-ZINC04041733

 MMsINC code: MMs01877044
Type: Ionized
Formula: C21H24N3O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=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/h4-10,13,17-18H,11-12H2,1-3H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -2.5796  SlogP: 0.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948471  Sterimol/B1: 3.2284  Sterimol/B2: 3.44646  Sterimol/B3: 4.65787
  Sterimol/B4: 7.36604  Sterimol/L: 17.0713 
 
 Surface and Volume Properties
  Accessible surface: 626.024  Positive charged surface: 461.649  Negative charged surface: 164.375  Volume: 372.25
  Hydrophobic surface: 459.3  Hydrophilic surface: 166.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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