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CHEMDIV-ZINC05056122

 MMsINC code: MMs00984527
Type: Ionized
Formula: C24H36N3O3+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NCCCOCC)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C24H35N3O3/c1-4-19-9-11-20(12-10-19)24-26-22(18(3)30-24)17-27-14-6-8-21(16-27)23(28)25-13-7-15-29-5-2/h9-12,21H,4-8,13-17H2,1-3H3,(H,25,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -5.34063  SlogP: 2.81649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305795  Sterimol/B1: 2.24213  Sterimol/B2: 2.99374  Sterimol/B3: 4.88379
  Sterimol/B4: 8.7708  Sterimol/L: 26.2204 
 
 Surface and Volume Properties
  Accessible surface: 809.673  Positive charged surface: 614.937  Negative charged surface: 194.736  Volume: 436.5
  Hydrophobic surface: 685.285  Hydrophilic surface: 124.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00984526
CHEMDIV-ZINC05056122