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NCID-ZINC01687313

 MMsINC code: MMs02320053
Type: Ionized
Formula: C29H33N2O4+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C29H32N2O4/c32-29(24-11-13-26(14-12-24)35-25-9-5-2-6-10-25)28(31-17-21-34-22-18-31)27(23-7-3-1-4-8-23)30-15-19-33-20-16-30/h1-14,27-28H,15-22H2/p+1/t27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.593 g/mol  logS: -5.59475  SlogP: 3.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144944  Sterimol/B1: 2.56033  Sterimol/B2: 4.40062  Sterimol/B3: 5.57835
  Sterimol/B4: 11.2085  Sterimol/L: 17.9374 
 
 Surface and Volume Properties
  Accessible surface: 767.208  Positive charged surface: 531.396  Negative charged surface: 235.812  Volume: 480.375
  Hydrophobic surface: 715.337  Hydrophilic surface: 51.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02320052
NCID-ZINC01687313