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NIH-ZINC04041648

 MMsINC code: MMs02529006
Type: Ionized
Formula: C26H31N2O5+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(OCCC)cc2)=C(O)C1=O)c1ccccc1
InChI:   InChI=1/C26H30N2O5/c1-2-16-33-21-10-8-20(9-11-21)24(29)22-23(19-6-4-3-5-7-19)28(26(31)25(22)30)13-12-27-14-17-32-18-15-27/h3-11,23,30H,2,12-18H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.543 g/mol  logS: -4.60694  SlogP: 2.0643  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138614  Sterimol/B1: 2.51051  Sterimol/B2: 5.58296  Sterimol/B3: 5.69037
  Sterimol/B4: 10.1105  Sterimol/L: 19.1506 
 
 Surface and Volume Properties
  Accessible surface: 762.974  Positive charged surface: 548.857  Negative charged surface: 214.116  Volume: 447.625
  Hydrophobic surface: 593.857  Hydrophilic surface: 169.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02529000
NIH-ZINC04041648