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CHEMBRIDGE-ZINC01167063

 MMsINC code: MMs00678215
Type: Ionized
Formula: C33H39N2O4+
SMILES:   O1CC[NH+](CC1)CC(O)Cn1cc(c2c1cccc2)C(=C(c1ccc(OC)cc1)c1ccc(O
C)cc1)CC
InChI:   InChI=1/C33H38N2O4/c1-4-29(33(24-9-13-27(37-2)14-10-24)25-11-15-28(38-3)16-12-25)31-23-35(32-8-6-5-7-30(31)32)22-26(36)21-34-17-19-39-20-18-34/h5-16,23,26,36H,4,17-22H2,1-3H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.685 g/mol  logS: -6.81583  SlogP: 4.38729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117125  Sterimol/B1: 2.09278  Sterimol/B2: 4.07217  Sterimol/B3: 7.2289
  Sterimol/B4: 9.14678  Sterimol/L: 20.6392 
 
 Surface and Volume Properties
  Accessible surface: 805.052  Positive charged surface: 608.923  Negative charged surface: 194.756  Volume: 544.25
  Hydrophobic surface: 730.065  Hydrophilic surface: 74.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00678214
CHEMBRIDGE-ZINC01167063