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ENAMINE-ZINC02665804

 MMsINC code: MMs01284879
Type: Neutral
Formula: C31H30N4O3
SMILES:   O(C(C)C)c1ccc(cc1C)-c1nn(cc1\C=C(/C(=O)Nc1ccc(OCC)cc1)\C#N)-
c1ccccc1
InChI:   InChI=1/C31H30N4O3/c1-5-37-28-14-12-26(13-15-28)33-31(36)24(19-32)18-25-20-35(27-9-7-6-8-10-27)34-30(25)23-11-16-29(22(4)17-23)38-21(2)3/h6-18,20-21H,5H2,1-4H3,(H,33,36)/b24-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.606 g/mol  logS: -8.0396  SlogP: 6.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279423  Sterimol/B1: 3.84602  Sterimol/B2: 3.95812  Sterimol/B3: 8.40225
  Sterimol/B4: 9.40375  Sterimol/L: 21.3446 
 
 Surface and Volume Properties
  Accessible surface: 888.59  Positive charged surface: 518.783  Negative charged surface: 369.807  Volume: 502.75
  Hydrophobic surface: 701.599  Hydrophilic surface: 186.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.