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COMGENEX-ZINC06769358

 MMsINC code: MMs01202771
Type: Neutral
Formula: C27H25NO3
SMILES:   O1CCCC1C(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1oc2c(c1)cccc2
InChI:   InChI=1/C27H25NO3/c29-27(26-11-6-16-30-26)28(19-24-17-23-9-4-5-10-25(23)31-24)18-20-12-14-22(15-13-20)21-7-2-1-3-8-21/h1-5,7-10,12-15,17,26H,6,11,16,18-19H2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -7.91257  SlogP: 6.3404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441786  Sterimol/B1: 2.73597  Sterimol/B2: 4.27048  Sterimol/B3: 5.61822
  Sterimol/B4: 7.63105  Sterimol/L: 20.2154 
 
 Surface and Volume Properties
  Accessible surface: 702.262  Positive charged surface: 404.413  Negative charged surface: 281.723  Volume: 411.375
  Hydrophobic surface: 649.101  Hydrophilic surface: 53.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.