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NCID-ZINC01691533

 MMsINC code: MMs02323581
Type: Neutral
Formula: C27H28N2O
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)C#N
InChI:   InChI=1/C27H28N2O/c1-3-29(4-2)19-20-30-25-17-15-22(16-18-25)26(21-28)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18H,3-4,19-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -6.3993  SlogP: 5.70717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693157  Sterimol/B1: 2.99028  Sterimol/B2: 3.21283  Sterimol/B3: 4.30476
  Sterimol/B4: 8.85091  Sterimol/L: 19.0671 
 
 Surface and Volume Properties
  Accessible surface: 724.442  Positive charged surface: 466.547  Negative charged surface: 257.894  Volume: 423.75
  Hydrophobic surface: 621.857  Hydrophilic surface: 102.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02323582
NCID-ZINC01691533