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COMGENEX-ZINC04526479

 MMsINC code: MMs01144776
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NC(CCc1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-20(13-14-21-9-5-3-6-10-21)28-27(31)26-19-25(22-15-17-24(32-2)18-16-22)29-30(26)23-11-7-4-8-12-23/h3-12,15-20H,13-14H2,1-2H3,(H,28,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.64175  SlogP: 5.29897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725414  Sterimol/B1: 2.18839  Sterimol/B2: 6.47072  Sterimol/B3: 6.99339
  Sterimol/B4: 9.29211  Sterimol/L: 17.9712 
 
 Surface and Volume Properties
  Accessible surface: 762.463  Positive charged surface: 458.584  Negative charged surface: 303.879  Volume: 431.625
  Hydrophobic surface: 694.499  Hydrophilic surface: 67.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.