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CHEMSTAR-ZINC01883742

 MMsINC code: MMs01079550
Type: Ionized
Formula: C24H26NO3-
SMILES:   O(CCCCCC(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]
InChI:   InChI=1/C24H27NO3/c1-17(2)8-4-3-7-15-28-19-13-11-18(12-14-19)23-16-21(24(26)27)20-9-5-6-10-22(20)25-23/h5-6,9-14,16-17H,3-4,7-8,15H2,1-2H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.476 g/mol  logS: -7.75391  SlogP: 4.8605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136179  Sterimol/B1: 2.20431  Sterimol/B2: 3.77862  Sterimol/B3: 4.42733
  Sterimol/B4: 6.27362  Sterimol/L: 23.9694 
 
 Surface and Volume Properties
  Accessible surface: 716.594  Positive charged surface: 441.074  Negative charged surface: 266.136  Volume: 387.625
  Hydrophobic surface: 574.682  Hydrophilic surface: 141.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs01079549
CHEMSTAR-ZINC01883742