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FDA-ZINC03830716

 MMsINC code: MMs01726642
Type: Neutral
Formula: C30H32N2O2
SMILES:   O(C(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.598 g/mol  logS: -6.28021  SlogP: 5.48328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165621  Sterimol/B1: 2.1642  Sterimol/B2: 2.82404  Sterimol/B3: 7.44637
  Sterimol/B4: 8.95778  Sterimol/L: 17.9103 
 
 Surface and Volume Properties
  Accessible surface: 761.596  Positive charged surface: 462.154  Negative charged surface: 299.442  Volume: 467.75
  Hydrophobic surface: 675.492  Hydrophilic surface: 86.104
 
 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: 0
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Ions/Tautomers related molecules


MMs01726643
FDA-ZINC03830716