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IBS-ZINC02151289

 MMsINC code: MMs01795939
Type: Ionized
Formula: C28H29N2O4+
SMILES:   O(Cc1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1)c1ccccc1C(OCC)=O
InChI:   InChI=1/C28H28N2O4/c1-3-33-28(31)22-9-5-7-11-25(22)34-17-19-16-18(12-13-24(19)32-2)26-27-21(14-15-29-26)20-8-4-6-10-23(20)30-27/h4-13,16,26,29-30H,3,14-15,17H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.55 g/mol  logS: -6.07318  SlogP: 4.50297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193401  Sterimol/B1: 2.26139  Sterimol/B2: 2.68279  Sterimol/B3: 6.61083
  Sterimol/B4: 12.1463  Sterimol/L: 15.9509 
 
 Surface and Volume Properties
  Accessible surface: 733.627  Positive charged surface: 518.804  Negative charged surface: 209.213  Volume: 455.125
  Hydrophobic surface: 654.643  Hydrophilic surface: 78.984
 
 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: 0
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Parent related molecule:


MMs01795938
IBS-ZINC02151289