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COMGENEX-ZINC05097085

 MMsINC code: MMs01174890
Type: Neutral
Formula: C24H35N2O3+
SMILES:   o1c(ccc1C[NH+](Cc1ccccc1C)C1CCCCC1)C(=O)NCCCOC
InChI:   InChI=1/C24H34N2O3/c1-19-9-6-7-10-20(19)17-26(21-11-4-3-5-12-21)18-22-13-14-23(29-22)24(27)25-15-8-16-28-2/h6-7,9-10,13-14,21H,3-5,8,11-12,15-18H2,1-2H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.555 g/mol  logS: -5.33993  SlogP: 3.80492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721916  Sterimol/B1: 3.57978  Sterimol/B2: 4.44991  Sterimol/B3: 4.76013
  Sterimol/B4: 6.82881  Sterimol/L: 19.332 
 
 Surface and Volume Properties
  Accessible surface: 702.424  Positive charged surface: 511.11  Negative charged surface: 191.314  Volume: 424
  Hydrophobic surface: 634.33  Hydrophilic surface: 68.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01174891
COMGENEX-ZINC05097085