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PUBCHEM-ZINC05921079

 MMsINC code: MMs03443960
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OCC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C26H23N3O2/c1-3-30-25-15-20(10-12-24(25)31-17-19-7-5-4-6-8-19)14-21(16-27)26-28-22-11-9-18(2)13-23(22)29-26/h4-15H,3,17H2,1-2H3,(H,28,29)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.94043  SlogP: 6.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120913  Sterimol/B1: 2.25101  Sterimol/B2: 2.46029  Sterimol/B3: 6.22367
  Sterimol/B4: 10.3441  Sterimol/L: 16.219 
 
 Surface and Volume Properties
  Accessible surface: 730.183  Positive charged surface: 442.094  Negative charged surface: 288.089  Volume: 407.375
  Hydrophobic surface: 596.961  Hydrophilic surface: 133.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.