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PUBCHEM-ZINC00597106

 MMsINC code: MMs02711249
Type: Neutral
Formula: C28H27N3O3
SMILES:   O(CC(O)COc1c2cc([nH]c2ccc1)C#N)C1CN(C1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H27N3O3/c29-15-22-14-25-26(30-22)12-7-13-27(25)34-19-23(32)18-33-24-16-31(17-24)28(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,23-24,28,30,32H,16-19H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.542 g/mol  logS: -5.75164  SlogP: 4.36518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672103  Sterimol/B1: 2.27733  Sterimol/B2: 3.49337  Sterimol/B3: 6.40795
  Sterimol/B4: 9.03229  Sterimol/L: 20.8365 
 
 Surface and Volume Properties
  Accessible surface: 802.815  Positive charged surface: 431.003  Negative charged surface: 296.943  Volume: 448.25
  Hydrophobic surface: 632.222  Hydrophilic surface: 170.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02711250
PUBCHEM-ZINC00597106