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CHEMSTAR-ZINC04065141

MMsINC code: MMs01093377

Type: Neutral
Formula: C29H29ClN2O2
SMILES:   Clc1ccc(cc1)C1CC(=O)C2=C(Nc3c(NC2c2ccccc2OCCCC)cccc3)C1
InChI:   InChI=1/C29H29ClN2O2/c1-2-3-16-34-27-11-7-4-8-22(27)29-28-25(31-23-9-5-6-10-24(23)32-29)17-20(18-26(28)33)19-12-14-21(30)15-13-19/h4-15,20,29,31-32H,2-3,16-18H2,1H3/t20-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.016 g/mol  logS: -7.25233  SlogP: 7.5939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115393  Sterimol/B1: 2.4126  Sterimol/B2: 2.55578  Sterimol/B3: 7.2121
  Sterimol/B4: 9.05633  Sterimol/L: 21.868 
 
 Surface and Volume Properties
  Accessible surface: 752.97  Positive charged surface: 455.469  Negative charged surface: 297.501  Volume: 460.75
  Hydrophobic surface: 663.681  Hydrophilic surface: 89.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.