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CHEMBRIDGE-ZINC01167063

 MMsINC code: MMs00678214
Type: Neutral
Formula: C33H38N2O4
SMILES:   O1CCN(CC1)CC(O)Cn1cc(c2c1cccc2)C(=C(c1ccc(OC)cc1)c1ccc(OC)cc
1)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/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.677 g/mol  logS: -6.84022  SlogP: 5.80439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116035  Sterimol/B1: 1.969  Sterimol/B2: 4.72163  Sterimol/B3: 7.43778
  Sterimol/B4: 7.63993  Sterimol/L: 21.3172 
 
 Surface and Volume Properties
  Accessible surface: 803.461  Positive charged surface: 588.928  Negative charged surface: 212.141  Volume: 537.125
  Hydrophobic surface: 721.255  Hydrophilic surface: 82.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00678215
CHEMBRIDGE-ZINC01167063