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COMGENEX-ZINC06677444

MMsINC code: MMs01179890

Type: Neutral
Formula: C27H29NO3
SMILES:   O1c2cc(ccc2OC1)CC(=O)N(Cc1ccccc1C)C(CCc1ccccc1)C
InChI:   InChI=1/C27H29NO3/c1-20-8-6-7-11-24(20)18-28(21(2)12-13-22-9-4-3-5-10-22)27(29)17-23-14-15-25-26(16-23)31-19-30-25/h3-11,14-16,21H,12-13,17-19H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -6.04176  SlogP: 5.58266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153196  Sterimol/B1: 2.41514  Sterimol/B2: 3.88359  Sterimol/B3: 7.0797
  Sterimol/B4: 9.19915  Sterimol/L: 18.2174 
 
 Surface and Volume Properties
  Accessible surface: 708.335  Positive charged surface: 432.934  Negative charged surface: 275.401  Volume: 424.25
  Hydrophobic surface: 618.318  Hydrophilic surface: 90.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1

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Ions/Tautomers related molecules: no related molecules available.