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CHEMSTAR-ZINC04087720

 MMsINC code: MMs01101162
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CC(=O)N\N=C\c1c2c(n(c1)Cc1ccccc1)cccc2)c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27N3O2/c1-20(2)22-12-14-24(15-13-22)32-19-27(31)29-28-16-23-18-30(17-21-8-4-3-5-9-21)26-11-7-6-10-25(23)26/h3-16,18,20H,17,19H2,1-2H3,(H,29,31)/b28-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.07114  SlogP: 5.6085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283888  Sterimol/B1: 2.71357  Sterimol/B2: 4.91498  Sterimol/B3: 5.44761
  Sterimol/B4: 6.25675  Sterimol/L: 23.1537 
 
 Surface and Volume Properties
  Accessible surface: 784.448  Positive charged surface: 471.068  Negative charged surface: 306.841  Volume: 434.625
  Hydrophobic surface: 629.201  Hydrophilic surface: 155.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.