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OAKWOOD-ZINC02599671

 MMsINC code: MMs02547504
Type: Neutral
Formula: C23H18N2O2
SMILES:   OC(=O)\C=C\c1n2C=C(C=Cc2nc1-c1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C23H18N2O2/c1-16-7-13-21-24-23(20(25(21)15-16)12-14-22(26)27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -6.08237  SlogP: 5.2025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302017  Sterimol/B1: 2.81928  Sterimol/B2: 3.58617  Sterimol/B3: 5.18109
  Sterimol/B4: 6.03632  Sterimol/L: 19.178 
 
 Surface and Volume Properties
  Accessible surface: 621.666  Positive charged surface: 321.164  Negative charged surface: 290.936  Volume: 346.875
  Hydrophobic surface: 512.497  Hydrophilic surface: 109.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02547505
OAKWOOD-ZINC02599671