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PUBCHEM-ZINC04978975

 MMsINC code: MMs03187449
Type: Neutral
Formula: C18H15N3O2
SMILES:   O(C)c1cccc(\C=C(\C#N)/c2[nH]c3cc(ccc3n2)C)c1O
InChI:   InChI=1/C18H15N3O2/c1-11-6-7-14-15(8-11)21-18(20-14)13(10-19)9-12-4-3-5-16(23-2)17(12)22/h3-9,22H,1-2H3,(H,20,21)/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -4.43299  SlogP: 3.6497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128413  Sterimol/B1: 2.56805  Sterimol/B2: 3.00654  Sterimol/B3: 4.49409
  Sterimol/B4: 4.75442  Sterimol/L: 18.6317 
 
 Surface and Volume Properties
  Accessible surface: 565.125  Positive charged surface: 351.64  Negative charged surface: 213.485  Volume: 293.75
  Hydrophobic surface: 424.694  Hydrophilic surface: 140.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.