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PUBCHEM-ZINC06117148

 MMsINC code: MMs03546129
Type: Ionized
Formula: C24H27N2O4+
SMILES:   O=C1c2c(cccc2NC(=O)CC[NH+]2CCCCC2CCO)C(=O)c2c1cccc2
InChI:   InChI=1/C24H26N2O4/c27-15-12-16-6-3-4-13-26(16)14-11-21(28)25-20-10-5-9-19-22(20)24(30)18-8-2-1-7-17(18)23(19)29/h1-2,5,7-10,16,27H,3-4,6,11-15H2,(H,25,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.49 g/mol  logS: -4.59589  SlogP: 1.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106629  Sterimol/B1: 3.08605  Sterimol/B2: 4.62519  Sterimol/B3: 6.11039
  Sterimol/B4: 9.34087  Sterimol/L: 17.3192 
 
 Surface and Volume Properties
  Accessible surface: 678.293  Positive charged surface: 457.635  Negative charged surface: 220.658  Volume: 395.375
  Hydrophobic surface: 517.748  Hydrophilic surface: 160.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03546128
PUBCHEM-ZINC06117148